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

C39H49ClN6O5S — CID 140559551

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

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (PubChem CID 140559551) has the molecular formula C39H49ClN6O5S and a molecular weight of 749.38 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• PubChem CID: 140559551
• Molecular Formula: C39H49ClN6O5S
• Molecular Weight: 749.38 g/mol
• Exact Mass: 748.32
• IUPAC Name: N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide
• SMILES: CCC(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Cl)c(N)c1)N1CCN(Cc2ccnc3ccccc23)C1=O
• InChI: InChI=1S/C39H49ClN6O5S/c1-5-27(4)37(46-20-19-44(39(46)49)24-29-17-18-42-34-14-10-9-13-31(29)34)38(48)43-35(21-28-11-7-6-8-12-28)36(47)25-45(23-26(2)3)52(50,51)30-15-16-32(40)33(41)22-30/h6-18,22,26-27,35-37,47H,5,19-21,23-25,41H2,1-4H3,(H,43,48)/t27?,35-,36+,37?/m0/s1
• InChIKey: CGXHYBYQUTZHKO-MZNZOQMDSA-N
• XLogP: 5.56
• TPSA: 149.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.38
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide (CID 140559551) is N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is CCC(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(Cl)c(N)c1)N1CCN(Cc2ccnc3ccccc23)C1=O.

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

The InChIKey is CGXHYBYQUTZHKO-MZNZOQMDSA-N. The full InChI is InChI=1S/C39H49ClN6O5S/c1-5-27(4)37(46-20-19-44(39(46)49)24-29-17-18-42-34-14-10-9-13-31(29)34)38(48)43-35(21-28-11-7-6-8-12-28)36(47)25-45(23-26(2)3)52(50,51)30-15-16-32(40)33(41)22-30/h6-18,22,26-27,35-37,47H,5,19-21,23-25,41H2,1-4H3,(H,43,48)/t27?,35-,36+,37?/m0/s1.

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

N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide has a molecular weight of 749.38 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(3-amino-4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 140559551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).