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

C38H52N6O7S2 — CID 87193489

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

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (PubChem CID 87193489) has the molecular formula C38H52N6O7S2 and a molecular weight of 769.00 g/mol. Its IUPAC name is (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• PubChem CID: 87193489
• Molecular Formula: C38H52N6O7S2
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.33
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide
• 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(Cc2csc(COC)n2)C1=O
• InChI: InChI=1S/C38H52N6O7S2/c1-4-27(2)36(44-19-18-42(38(44)47)23-31-26-52-35(40-31)25-51-3)37(46)41-33(20-28-10-6-5-7-11-28)34(45)24-43(22-30-12-8-9-13-30)53(49,50)32-16-14-29(15-17-32)21-39-48/h5-7,10-11,14-17,21,26-27,30,33-34,36,45,48H,4,8-9,12-13,18-20,22-25H2,1-3H3,(H,41,46)/b39-21+/t27-,33-,34+,36-/m0/s1
• InChIKey: CDXCQWDLHMAOAW-QMWGAZEUSA-N
• XLogP: 4.72
• TPSA: 164.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide (CID 87193489) is (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide 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(Cc2csc(COC)n2)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]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

The InChIKey is CDXCQWDLHMAOAW-QMWGAZEUSA-N. The full InChI is InChI=1S/C38H52N6O7S2/c1-4-27(2)36(44-19-18-42(38(44)47)23-31-26-52-35(40-31)25-51-3)37(46)41-33(20-28-10-6-5-7-11-28)34(45)24-43(22-30-12-8-9-13-30)53(49,50)32-16-14-29(15-17-32)21-39-48/h5-7,10-11,14-17,21,26-27,30,33-34,36,45,48H,4,8-9,12-13,18-20,22-25H2,1-3H3,(H,41,46)/b39-21+/t27-,33-,34+,36-/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]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide?

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide has a molecular weight of 769.00 g/mol, XLogP of 4.72, 19 rotatable bonds, 3 hydrogen bond donors, and 10 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]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2-oxoimidazolidin-1-yl]-3-methylpentanamide is sourced from PubChem (CID 87193489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).