N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide

C35H51N5O8S — CID 140559380

About N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 140559380) has the molecular formula C35H51N5O8S and a molecular weight of 701.89 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 140559380
• Molecular Formula: C35H51N5O8S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.35
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CC(=O)N(CC(=O)NCC(C)C)C2=O)cc1
• InChI: InChI=1S/C35H51N5O8S/c1-23(2)18-36-31(42)21-39-32(43)22-40(35(39)45)33(25(5)6)34(44)37-29(17-26-11-9-8-10-12-26)30(41)20-38(19-24(3)4)49(46,47)28-15-13-27(48-7)14-16-28/h8-16,23-25,29-30,33,41H,17-22H2,1-7H3,(H,36,42)(H,37,44)/t29-,30+,33?/m0/s1
• InChIKey: FHKYMQGBQWIDJY-DPRQTADFSA-N
• XLogP: 2.49
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 140559380) is N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(C(C)C)N2CC(=O)N(CC(=O)NCC(C)C)C2=O)cc1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is FHKYMQGBQWIDJY-DPRQTADFSA-N. The full InChI is InChI=1S/C35H51N5O8S/c1-23(2)18-36-31(42)21-39-32(43)22-40(35(39)45)33(25(5)6)34(44)37-29(17-26-11-9-8-10-12-26)30(41)20-38(19-24(3)4)49(46,47)28-15-13-27(48-7)14-16-28/h8-16,23-25,29-30,33,41H,17-22H2,1-7H3,(H,36,42)(H,37,44)/t29-,30+,33?/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 701.89 g/mol, XLogP of 2.49, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[2-(2-methylpropylamino)-2-oxoethyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 140559380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).