Chem 147 Tri Boc 10 Carboxymethyl 14710 Tetraazacyclododecane Dsrpl

Compound 415
  CheckMol                        TMF02:r0:m0
MF=C25H46N4O8 MW=530.66
 37 37  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.5205   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    2.2935   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.2935   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    1.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.5459   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    3.9154   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.2534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9661    0.7983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    2.8637   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.3188   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555    4.7897   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.5712   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    6.2215   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    0.0760   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    2.3442   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    6.8804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    6.8804   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.6716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.6716   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    3.8647   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    6.1328   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    8.4009   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    6.1328   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140   -2.1668   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    4.6376   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    9.1739   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -2.1541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -3.6619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -2.1541   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    3.8900   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    7.8814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    9.9468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   10.4917   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    4.5489   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    6.0568   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    3.7380   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  1  0  0
  4  7  1  0  1  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  1  0  0
  7 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  0  0  0
 13 16  1  0  1  0  0
 14 17  1  0  0  0  0
 14 18  1  0  1  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  1  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  1  0  0
 20 25  1  0  0  0  0
 21 26  1  0  1  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 24 26  1  0  1  0  0
M  END

1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraaza

₹ 0.00 0.00

Chemical Name - 1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane
Mol Weight - 530.66
Smiles - CC(C)(C)OC(N(CCN(CC(O)=O)CCN(CC1)C(OC(C)(C)C)=O)CCN1C(OC(C)(C)C)=O)=O

Property Name	Property Value
Mol Name	1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane
Molweight	530.66
Monoisotopic Mass	530.331566
Clogp	1.0337
Clogs	-2.149
H Acceptors	12
H Donors	1
Total Surface Area	413.96
Relative Psa	0.26442
Polar Surface Area	129.16
Druglikeness	-37.512
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.40541
Molecular Flexibility	0.61799
Molecular Complexity	0.73536
Fragments	1
Non H Atoms	37
Non Ch Atoms	12
Electronegative Atoms	12
Rotatable Bonds	8
Rings Closures	1
Sp3 Atoms	26
Symmetric Atoms	16
Amides	3
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	CC(C)(C)OC(N(CCN(CC(O)=O)CCN(CC1)C(OC(C)(C)C)=O)CCN1C(OC(C)(C)C)=O)=O
InChIKey	InChI=1S/C25H46N4O8/c1-23(2,3)35-20(32)27-12-10-26(18-19(30)31)11-13-28(21(33)36-24(4,5)6)15-17-29(16-14-27)22(34)37-25(7,8)9/h10-18H2,1-9H3,(H,30,31)
InChI	NDHHFZCDHYVCTI-UHFFFAOYSA-N

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1 - 1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane
2 - 1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraazacyclododecane

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1,4,7-Tri-Boc-10-(carboxymethyl)-1,4,7,10-tetraaza