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

C42H48ClN5O7S — CID 66890550

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

(2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide (PubChem CID 66890550) has the molecular formula C42H48ClN5O7S and a molecular weight of 802.39 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide
• PubChem CID: 66890550
• Molecular Formula: C42H48ClN5O7S
• Molecular Weight: 802.39 g/mol
• Exact Mass: 801.30
• IUPAC Name: (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-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(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C42H48ClN5O7S/c1-27(2)23-46(56(54,55)33-19-20-34(43)35(44)22-33)25-37(49)36(21-29-11-7-5-8-12-29)45-41(52)39(28(3)4)48-26-38(50)47(42(48)53)24-30-15-17-32(18-16-30)40(51)31-13-9-6-10-14-31/h5-20,22,27-28,36-37,39,49H,21,23-26,44H2,1-4H3,(H,45,52)/t36-,37-,39-/m0/s1
• InChIKey: RFKKYMJKCDIHPL-UZGNFBRWSA-N
• XLogP: 5.38
• TPSA: 170.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.39
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide (CID 66890550) is (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-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(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)S(=O)(=O)c1ccc(Cl)c(N)c1.

What is the InChIKey of (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide?

The InChIKey is RFKKYMJKCDIHPL-UZGNFBRWSA-N. The full InChI is InChI=1S/C42H48ClN5O7S/c1-27(2)23-46(56(54,55)33-19-20-34(43)35(44)22-33)25-37(49)36(21-29-11-7-5-8-12-29)45-41(52)39(28(3)4)48-26-38(50)47(42(48)53)24-30-15-17-32(18-16-30)40(51)31-13-9-6-10-14-31/h5-20,22,27-28,36-37,39,49H,21,23-26,44H2,1-4H3,(H,45,52)/t36-,37-,39-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide?

(2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide has a molecular weight of 802.39 g/mol, XLogP of 5.38, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[(4-benzoylphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide is sourced from PubChem (CID 66890550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).