(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide

C35H43BrClN5O6S — CID 91104066

About (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide

(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide (PubChem CID 91104066) has the molecular formula C35H43BrClN5O6S and a molecular weight of 777.18 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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide
• PubChem CID: 91104066
• Molecular Formula: C35H43BrClN5O6S
• Molecular Weight: 777.18 g/mol
• Exact Mass: 775.18
• IUPAC Name: (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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(Cc2cccc(Br)c2)c1=O)S(=O)(=O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C35H43BrClN5O6S/c1-22(2)18-40(49(47,48)27-13-14-28(37)29(38)17-27)20-31(43)30(16-24-9-6-5-7-10-24)39-34(45)33(23(3)4)42-21-32(44)41(35(42)46)19-25-11-8-12-26(36)15-25/h5-15,17,21-23,30-31,33,43-44H,16,18-20,38H2,1-4H3,(H,39,45)/t30-,31+,33-/m0/s1
• InChIKey: YPUIUMICEMQJQF-PZWMIYICSA-N
• XLogP: 5.03
• TPSA: 159.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.18
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide (CID 91104066) is (2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-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(Cc2cccc(Br)c2)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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide?

The InChIKey is YPUIUMICEMQJQF-PZWMIYICSA-N. The full InChI is InChI=1S/C35H43BrClN5O6S/c1-22(2)18-40(49(47,48)27-13-14-28(37)29(38)17-27)20-31(43)30(16-24-9-6-5-7-10-24)39-34(45)33(23(3)4)42-21-32(44)41(35(42)46)19-25-11-8-12-26(36)15-25/h5-15,17,21-23,30-31,33,43-44H,16,18-20,38H2,1-4H3,(H,39,45)/t30-,31+,33-/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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide?

(2S)-N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide has a molecular weight of 777.18 g/mol, XLogP of 5.03, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-[3-[(3-bromophenyl)methyl]-4-hydroxy-2-oxoimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 91104066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).