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

C39H49N5O6S — CID 66891671

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

(2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide (PubChem CID 66891671) has the molecular formula C39H49N5O6S and a molecular weight of 715.92 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide
• PubChem CID: 66891671
• Molecular Formula: C39H49N5O6S
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.34
• IUPAC Name: (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide
• SMILES: Cc1cc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3cnc4ccccc4c3)C2=O)ccc1O
• InChI: InChI=1S/C39H49N5O6S/c1-26(2)23-43(51(49,50)32-15-16-35(45)28(5)19-32)25-36(46)34(21-29-11-7-6-8-12-29)41-38(47)37(27(3)4)44-18-17-42(39(44)48)24-30-20-31-13-9-10-14-33(31)40-22-30/h6-16,19-20,22,26-27,34,36-37,45-46H,17-18,21,23-25H2,1-5H3,(H,41,47)/t34-,36-,37-/m0/s1
• InChIKey: HIUCYKLIIGBTOQ-RHNUXINZSA-N
• XLogP: 4.95
• TPSA: 143.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide (CID 66891671) is (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide is Cc1cc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCN(Cc3cnc4ccccc4c3)C2=O)ccc1O.

What is the InChIKey of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide?

The InChIKey is HIUCYKLIIGBTOQ-RHNUXINZSA-N. The full InChI is InChI=1S/C39H49N5O6S/c1-26(2)23-43(51(49,50)32-15-16-35(45)28(5)19-32)25-36(46)34(21-29-11-7-6-8-12-29)41-38(47)37(27(3)4)44-18-17-42(39(44)48)24-30-20-31-13-9-10-14-33(31)40-22-30/h6-16,19-20,22,26-27,34,36-37,45-46H,17-18,21,23-25H2,1-5H3,(H,41,47)/t34-,36-,37-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide has a molecular weight of 715.92 g/mol, XLogP of 4.95, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-3-hydroxy-4-[(4-hydroxy-3-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-3-ylmethyl)imidazolidin-1-yl]butanamide is sourced from PubChem (CID 66891671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).