(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

C39H52N6O6S — CID 87193931

About (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (PubChem CID 87193931) has the molecular formula C39H52N6O6S and a molecular weight of 732.95 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• PubChem CID: 87193931
• Molecular Formula: C39H52N6O6S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.37
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2cnccc2C)C1=O
• InChI: InChI=1S/C39H52N6O6S/c1-4-28(2)37(45-21-20-43(39(45)48)26-33-24-40-19-18-29(33)3)38(47)42-35(22-30-10-6-5-7-11-30)36(46)27-44(25-32-12-8-9-13-32)52(50,51)34-16-14-31(15-17-34)23-41-49/h5-7,10-11,14-19,23-24,28,32,35-37,46,49H,4,8-9,12-13,20-22,25-27H2,1-3H3,(H,42,47)/b41-23+/t28-,35-,36+,37-/m0/s1
• InChIKey: AXLPCGHDJMRWQX-YDEBMWHXSA-N
• XLogP: 4.82
• TPSA: 155.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide (CID 87193931) is (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CCN(Cc2cnccc2C)C1=O.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

The InChIKey is AXLPCGHDJMRWQX-YDEBMWHXSA-N. The full InChI is InChI=1S/C39H52N6O6S/c1-4-28(2)37(45-21-20-43(39(45)48)26-33-24-40-19-18-29(33)3)38(47)42-35(22-30-10-6-5-7-11-30)36(46)27-44(25-32-12-8-9-13-32)52(50,51)34-16-14-31(15-17-34)23-41-49/h5-7,10-11,14-19,23-24,28,32,35-37,46,49H,4,8-9,12-13,20-22,25-27H2,1-3H3,(H,42,47)/b41-23+/t28-,35-,36+,37-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide?

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide has a molecular weight of 732.95 g/mol, XLogP of 4.82, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(4-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanamide is sourced from PubChem (CID 87193931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).