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(2R)-N-benzyl-2-[[(12R)-7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide

Formula:C30H31N5O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none (2R)-N-benzyl-2-[[(12R)-7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide is not a drug-like molecule.
MolName(2R)-N-benzyl-2-[[(12R)-7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
MolecularFormulaC30H31N5O4S2
SmilesCC(C)[C@@H](C1)OCc2c1c(C(N(c(n1-3)nnc1S[C@H](C)C(NCc1ccccc1)=O)c(cc1)ccc1OC)=O)c3s2
InChIInChI=1S/C30H31N5O4S2/c1-17(2)23-14-22-24(16-39-23)41-28-25(22)27(37)34(20-10-12-21(38-4)13-11-20)29-32-33-30(35(28)29)40-18(3)26(36)31-15-19-8-6-5-7-9-19/h5-13,17-18,23H,14-16H2,1-4H3,(H,31,36)/t18-,23+/m1/s1
InChIKCAOHITLBQKSZKF-JPYJTQIMSA-N
TotalMolweight589.739
Molweight589.739
MonoisotopicMass589.181745
CLogP5.0292
CLogS-10.282
H Acceptors9
H Donors1
TotalSurfaceArea430.77
Relative PSA0.29656
PolarSurfaceArea152.12
Druglikeness5.4879
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.46341
Fragments1
Non HAtoms41
NonCHAtoms11
Electronegative Atoms11
StereoCenters2
Rotatable Bond8
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms13
Symmetricatoms5
Amides2
Aromatic Nitrogens3
StereoConthis enantiomer

Request More Details | (2R)-N-benzyl-2-[[(12R)-7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide


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