(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide

C38H52N6O7S — CID 173028807

About (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (PubChem CID 173028807) has the molecular formula C38H52N6O7S and a molecular weight of 736.94 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• PubChem CID: 173028807
• Molecular Formula: C38H52N6O7S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.36
• IUPAC Name: (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)N1CCN(Cc2ccnc(C(C)=NO)c2)C1=O
• InChI: InChI=1S/C38H52N6O7S/c1-7-27(4)36(44-20-19-42(38(44)47)24-30-17-18-39-33(22-30)28(5)41-48)37(46)40-34(21-29-11-9-8-10-12-29)35(45)25-43(23-26(2)3)52(49,50)32-15-13-31(51-6)14-16-32/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,40,46)/t27-,34-,35+,36-/m0/s1
• InChIKey: OLLOCSSMYKXWMK-RAAULRSGSA-N
• XLogP: 4.38
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (CID 173028807) is (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)N1CCN(Cc2ccnc(C(C)=NO)c2)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The InChIKey is OLLOCSSMYKXWMK-RAAULRSGSA-N. The full InChI is InChI=1S/C38H52N6O7S/c1-7-27(4)36(44-20-19-42(38(44)47)24-30-17-18-39-33(22-30)28(5)41-48)37(46)40-34(21-29-11-9-8-10-12-29)35(45)25-43(23-26(2)3)52(49,50)32-15-13-31(51-6)14-16-32/h8-18,22,26-27,34-36,45,48H,7,19-21,23-25H2,1-6H3,(H,40,46)/t27-,34-,35+,36-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

(2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide has a molecular weight of 736.94 g/mol, XLogP of 4.38, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(N-hydroxy-C-methylcarbonimidoyl)-4-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide is sourced from PubChem (CID 173028807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).