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

C38H45ClN6O6S — CID 91422913

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

(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide (PubChem CID 91422913) has the molecular formula C38H45ClN6O6S and a molecular weight of 749.33 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide
• PubChem CID: 91422913
• Molecular Formula: C38H45ClN6O6S
• Molecular Weight: 749.33 g/mol
• Exact Mass: 748.28
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)n1cc(O)n(Cc2ccc3ccccc3n2)c1=O)S(=O)(=O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C38H45ClN6O6S/c1-24(2)20-43(52(50,51)29-16-17-30(39)31(40)19-29)22-34(46)33(18-26-10-6-5-7-11-26)42-37(48)36(25(3)4)45-23-35(47)44(38(45)49)21-28-15-14-27-12-8-9-13-32(27)41-28/h5-17,19,23-25,33-34,36,46-47H,18,20-22,40H2,1-4H3,(H,42,48)/t33-,34+,36-/m0/s1
• InChIKey: VDMDLDICQZMPTN-LFBNJJMOSA-N
• XLogP: 4.82
• TPSA: 172.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.33
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide (CID 91422913) is (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)n1cc(O)n(Cc2ccc3ccccc3n2)c1=O)S(=O)(=O)c1ccc(Cl)c(N)c1.

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

The InChIKey is VDMDLDICQZMPTN-LFBNJJMOSA-N. The full InChI is InChI=1S/C38H45ClN6O6S/c1-24(2)20-43(52(50,51)29-16-17-30(39)31(40)19-29)22-34(46)33(18-26-10-6-5-7-11-26)42-37(48)36(25(3)4)45-23-35(47)44(38(45)49)21-28-15-14-27-12-8-9-13-32(27)41-28/h5-17,19,23-25,33-34,36,46-47H,18,20-22,40H2,1-4H3,(H,42,48)/t33-,34+,36-/m0/s1.

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

(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide has a molecular weight of 749.33 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[4-hydroxy-2-oxo-3-(quinolin-2-ylmethyl)imidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 91422913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).