N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

C36H43N5O6S2 — CID 134815392

IUPACN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cncc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1
InChIInChI=1S/C36H43N5O6S2/c1-24(2)21-40(49(45,46)30-14-12-29(47-4)13-15-30)22-33(42)31(17-26-9-6-5-7-10-26)39-34(43)27-18-28(20-37-19-27)36(44)41-16-8-11-32(41)35-38-25(3)23-48-35/h5-7,9-10,12-15,18-20,23-24,31-33,42H,8,11,16-17,21-22H2,1-4H3,(H,39,43)/t31-,32+,33+/m0/s1
InChIKeyFHZVRJLISTWTAA-WIHCDAFUSA-N
MW705.90 g/mol
LogP4.88
Rot. Bonds14

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 134815392) has the molecular formula C36H43N5O6S2 and a molecular weight of 705.90 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID134815392
Molecular FormulaC36H43N5O6S2
Molecular Weight705.90 g/mol
Exact Mass705.27
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cncc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1
InChIInChI=1S/C36H43N5O6S2/c1-24(2)21-40(49(45,46)30-14-12-29(47-4)13-15-30)22-33(42)31(17-26-9-6-5-7-10-26)39-34(43)27-18-28(20-37-19-27)36(44)41-16-8-11-32(41)35-38-25(3)23-48-35/h5-7,9-10,12-15,18-20,23-24,31-33,42H,8,11,16-17,21-22H2,1-4H3,(H,39,43)/t31-,32+,33+/m0/s1
InChIKeyFHZVRJLISTWTAA-WIHCDAFUSA-N
XLogP4.88
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.90
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (CID 134815392) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cncc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is FHZVRJLISTWTAA-WIHCDAFUSA-N. The full InChI is InChI=1S/C36H43N5O6S2/c1-24(2)21-40(49(45,46)30-14-12-29(47-4)13-15-30)22-33(42)31(17-26-9-6-5-7-10-26)39-34(43)27-18-28(20-37-19-27)36(44)41-16-8-11-32(41)35-38-25(3)23-48-35/h5-7,9-10,12-15,18-20,23-24,31-33,42H,8,11,16-17,21-22H2,1-4H3,(H,39,43)/t31-,32+,33+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 705.90 g/mol, XLogP of 4.88, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 134815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).