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Casrn : 119290-90-3

MolName : (2S)-2-Amino-5-({(2R)-3-({(2R)-2-{[(2S)-2-amino-4-carboxybutanoyl]amino}-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)-1-[(carboxymethyl)amino]-1-oxopropan-2-yl}amino)-5-oxopentanoic acid (non-preferred name)

MolecularFormula : C20H32N6O12S2

Smiles : N[C@@H](CCC(O)=O)C(N[C@@H](CSSC[C@@H](C(NCC(O)=O)=O)NC(CC[C@@H](C(O)=O)N)=O)C(NCC(O)=O)=O)=O

InChI : InChI=1S/C20H32N6O12S2/c21-9(2-4-14(28)29)17(34)26-12(19(36)24-6-16(32)33)8-40-39-7-11(18(35)23-5-15(30)31)25-13(27)3-1-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,35)(H,24,36)(H,25,27)(H,26,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/t9-,10-,11-,12-/m0/s1

InChIK : JRBLIKMXDVZVGD-BJDJZHNGSA-N

CanonicalSyTyLFy : 6fda244320e348b

TotalMolweight : 612.636

Molweight : 612.636

MonoisotopicMass : 612.151964

CLogP : -9.2294

CLogS : -0.986

H Acceptors : 18

H Donors : 10

TotalSurfaceArea : 438.84

Relative PSA : 0.61088

PolarSurfaceArea : 368.24

Druglikeness : -18.165

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.78115

Molecular Complexity : 0.74654

Fragments : 1

Non HAtoms : 40

NonCHAtoms : 20

Electronegative Atoms : 20

StereoCenters : 4

Rotatable Bond : 21

Sp3Atoms : 20

Amides : 4

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

AcidicOxygens : 4

StereoCon : this enantiomer