(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide

C39H47N5O7S — CID 91252980

About (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide (PubChem CID 91252980) has the molecular formula C39H47N5O7S and a molecular weight of 729.90 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide
• PubChem CID: 91252980
• Molecular Formula: C39H47N5O7S
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.32
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)n2cc(O)n(Cc3ccnc4ccccc34)c2=O)cc1
• InChI: InChI=1S/C39H47N5O7S/c1-26(2)22-42(52(49,50)31-17-15-30(51-5)16-18-31)24-35(45)34(21-28-11-7-6-8-12-28)41-38(47)37(27(3)4)44-25-36(46)43(39(44)48)23-29-19-20-40-33-14-10-9-13-32(29)33/h6-20,25-27,34-35,37,45-46H,21-24H2,1-5H3,(H,41,47)/t34-,35+,37-/m0/s1
• InChIKey: YNEPJNVSKXVEDR-NIOPZXMRSA-N
• XLogP: 4.59
• TPSA: 155.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide (CID 91252980) is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)n2cc(O)n(Cc3ccnc4ccccc34)c2=O)cc1.

What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide?

The InChIKey is YNEPJNVSKXVEDR-NIOPZXMRSA-N. The full InChI is InChI=1S/C39H47N5O7S/c1-26(2)22-42(52(49,50)31-17-15-30(51-5)16-18-31)24-35(45)34(21-28-11-7-6-8-12-28)41-38(47)37(27(3)4)44-25-36(46)43(39(44)48)23-29-19-20-40-33-14-10-9-13-32(29)33/h6-20,25-27,34-35,37,45-46H,21-24H2,1-5H3,(H,41,47)/t34-,35+,37-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide has a molecular weight of 729.90 g/mol, XLogP of 4.59, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)imidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 91252980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).