(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide

C42H52N6O6S — CID 90766810

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide (PubChem CID 90766810) has the molecular formula C42H52N6O6S and a molecular weight of 768.98 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide
• PubChem CID: 90766810
• Molecular Formula: C42H52N6O6S
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.37
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1)N1CCN(Cc2cccc(-c3ccccn3)c2)C1=O
• InChI: InChI=1S/C42H52N6O6S/c1-5-31(4)40(48-23-22-46(42(48)51)28-34-14-11-15-35(24-34)37-16-9-10-21-43-37)41(50)45-38(25-32-12-7-6-8-13-32)39(49)29-47(27-30(2)3)55(53,54)36-19-17-33(18-20-36)26-44-52/h6-21,24,30-31,38-40,49H,5,22-23,25-29H2,1-4H3,(H,45,50)/t31-,38-,39+,40-/m0/s1
• InChIKey: YTDLNBIWCNRLRB-IVXSNUSFSA-N
• XLogP: 6.10
• TPSA: 152.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide (CID 90766810) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1)N1CCN(Cc2cccc(-c3ccccn3)c2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

The InChIKey is YTDLNBIWCNRLRB-IVXSNUSFSA-N. The full InChI is InChI=1S/C42H52N6O6S/c1-5-31(4)40(48-23-22-46(42(48)51)28-34-14-11-15-35(24-34)37-16-9-10-21-43-37)41(50)45-38(25-32-12-7-6-8-13-32)39(49)29-47(27-30(2)3)55(53,54)36-19-17-33(18-20-36)26-44-52/h6-21,24,30-31,38-40,49H,5,22-23,25-29H2,1-4H3,(H,45,50)/t31-,38-,39+,40-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide has a molecular weight of 768.98 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(nitrosomethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-3-methyl-2-[2-oxo-3-[(3-pyridin-2-ylphenyl)methyl]imidazolidin-1-yl]pentanamide is sourced from PubChem (CID 90766810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).