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

C39H49N5O6S — CID 66891315

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

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide (PubChem CID 66891315) has the molecular formula C39H49N5O6S and a molecular weight of 715.92 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide
• PubChem CID: 66891315
• Molecular Formula: C39H49N5O6S
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.34
• IUPAC Name: (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3ccc4ccccc4n3)C2=O)cc1
• InChI: InChI=1S/C39H49N5O6S/c1-27(2)24-43(51(48,49)33-19-17-32(50-5)18-20-33)26-36(45)35(23-29-11-7-6-8-12-29)41-38(46)37(28(3)4)44-22-21-42(39(44)47)25-31-16-15-30-13-9-10-14-34(30)40-31/h6-20,27-28,35-37,45H,21-26H2,1-5H3,(H,41,46)/t35-,36+,37-/m0/s1
• InChIKey: NJEQIJHNMLOQQF-QOEXFKEZSA-N
• XLogP: 4.94
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide (CID 66891315) is (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3ccc4ccccc4n3)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]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide?

The InChIKey is NJEQIJHNMLOQQF-QOEXFKEZSA-N. The full InChI is InChI=1S/C39H49N5O6S/c1-27(2)24-43(51(48,49)33-19-17-32(50-5)18-20-33)26-36(45)35(23-29-11-7-6-8-12-29)41-38(46)37(28(3)4)44-22-21-42(39(44)47)25-31-16-15-30-13-9-10-14-34(30)40-31/h6-20,27-28,35-37,45H,21-26H2,1-5H3,(H,41,46)/t35-,36+,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]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide has a molecular weight of 715.92 g/mol, XLogP of 4.94, 16 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-methyl-2-[2-oxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]butanamide is sourced from PubChem (CID 66891315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).