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

C37H52N6O7S2 — CID 87193392

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

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide (PubChem CID 87193392) has the molecular formula C37H52N6O7S2 and a molecular weight of 756.99 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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide
• PubChem CID: 87193392
• Molecular Formula: C37H52N6O7S2
• Molecular Weight: 756.99 g/mol
• Exact Mass: 756.33
• IUPAC Name: (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(COC)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C37H52N6O7S2/c1-5-26(2)35(41-37(46)42(3)22-30-25-51-34(39-30)24-50-4)36(45)40-32(19-27-11-7-6-8-12-27)33(44)23-43(21-29-13-9-10-14-29)52(48,49)31-17-15-28(16-18-31)20-38-47/h6-8,11-12,15-18,20,25-26,29,32-33,35,44,47H,5,9-10,13-14,19,21-24H2,1-4H3,(H,40,45)(H,41,46)/b38-20+/t26-,32-,33+,35-/m0/s1
• InChIKey: SKTDUUNLEAXVSS-YSCAQRDGSA-N
• XLogP: 4.62
• TPSA: 173.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.99
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide (CID 87193392) is (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)N(C)Cc1csc(COC)n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of (2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide?

The InChIKey is SKTDUUNLEAXVSS-YSCAQRDGSA-N. The full InChI is InChI=1S/C37H52N6O7S2/c1-5-26(2)35(41-37(46)42(3)22-30-25-51-34(39-30)24-50-4)36(45)40-32(19-27-11-7-6-8-12-27)33(44)23-43(21-29-13-9-10-14-29)52(48,49)31-17-15-28(16-18-31)20-38-47/h6-8,11-12,15-18,20,25-26,29,32-33,35,44,47H,5,9-10,13-14,19,21-24H2,1-4H3,(H,40,45)(H,41,46)/b38-20+/t26-,32-,33+,35-/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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide?

(2S,3S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide has a molecular weight of 756.99 g/mol, XLogP of 4.62, 19 rotatable bonds, 4 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-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 87193392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).