N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H42N4O5S — CID 68671464

IUPACN-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](C)c2cccc(OC)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1
InChIInChI=1S/C36H42N4O5S/c1-23-22-46-35(38-23)32-14-9-15-40(32)36(43)28-17-27(19-30(20-28)45-4)34(42)39-31(16-25-10-6-5-7-11-25)33(41)21-37-24(2)26-12-8-13-29(18-26)44-3/h5-8,10-13,17-20,22,24,31-33,37,41H,9,14-16,21H2,1-4H3,(H,39,42)/t24-,31-,32+,33-/m0/s1
InChIKeyCCXQEPSLTNUOGW-CDFNSKAVSA-N
MW642.82 g/mol
LogP5.50
Rot. Bonds13

About N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68671464) has the molecular formula C36H42N4O5S and a molecular weight of 642.82 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID68671464
Molecular FormulaC36H42N4O5S
Molecular Weight642.82 g/mol
Exact Mass642.29
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](C)c2cccc(OC)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1
InChIInChI=1S/C36H42N4O5S/c1-23-22-46-35(38-23)32-14-9-15-40(32)36(43)28-17-27(19-30(20-28)45-4)34(42)39-31(16-25-10-6-5-7-11-25)33(41)21-37-24(2)26-12-8-13-29(18-26)44-3/h5-8,10-13,17-20,22,24,31-33,37,41H,9,14-16,21H2,1-4H3,(H,39,42)/t24-,31-,32+,33-/m0/s1
InChIKeyCCXQEPSLTNUOGW-CDFNSKAVSA-N
XLogP5.50
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68671464) is N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](C)c2cccc(OC)c2)cc(C(=O)N2CCC[C@@H]2c2nc(C)cs2)c1.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is CCXQEPSLTNUOGW-CDFNSKAVSA-N. The full InChI is InChI=1S/C36H42N4O5S/c1-23-22-46-35(38-23)32-14-9-15-40(32)36(43)28-17-27(19-30(20-28)45-4)34(42)39-31(16-25-10-6-5-7-11-25)33(41)21-37-24(2)26-12-8-13-29(18-26)44-3/h5-8,10-13,17-20,22,24,31-33,37,41H,9,14-16,21H2,1-4H3,(H,39,42)/t24-,31-,32+,33-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 642.82 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-methoxy-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68671464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).