(2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

C39H52N6O7S — CID 173028679

About (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (PubChem CID 173028679) has the molecular formula C39H52N6O7S and a molecular weight of 748.95 g/mol. Its IUPAC name is (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• PubChem CID: 173028679
• Molecular Formula: C39H52N6O7S
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.36
• IUPAC Name: (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)N(C)Cc1cccc(C(C)=O)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(C=NO)cc1
• InChI: InChI=1S/C39H52N6O7S/c1-5-27(2)37(43-39(49)44(4)25-32-16-11-17-34(41-32)28(3)46)38(48)42-35(22-29-12-7-6-8-13-29)36(47)26-45(24-31-14-9-10-15-31)53(51,52)33-20-18-30(19-21-33)23-40-50/h6-8,11-13,16-21,23,27,31,35-37,47,50H,5,9-10,14-15,22,24-26H2,1-4H3,(H,42,48)(H,43,49)/t27-,35-,36-,37-/m0/s1
• InChIKey: OHTNHLQKZURSSR-FNCRCOLBSA-N
• XLogP: 4.62
• TPSA: 181.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
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)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide (CID 173028679) is (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)N(C)Cc1cccc(C(C)=O)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(C=NO)cc1.

What is the InChIKey of (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

The InChIKey is OHTNHLQKZURSSR-FNCRCOLBSA-N. The full InChI is InChI=1S/C39H52N6O7S/c1-5-27(2)37(43-39(49)44(4)25-32-16-11-17-34(41-32)28(3)46)38(48)42-35(22-29-12-7-6-8-13-29)36(47)26-45(24-31-14-9-10-15-31)53(51,52)33-20-18-30(19-21-33)23-40-50/h6-8,11-13,16-21,23,27,31,35-37,47,50H,5,9-10,14-15,22,24-26H2,1-4H3,(H,42,48)(H,43,49)/t27-,35-,36-,37-/m0/s1.

What are the key properties of (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide has a molecular weight of 748.95 g/mol, XLogP of 4.62, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(6-acetyl-2-pyridinyl)methyl-methylcarbamoyl]amino]-N-[(2S,3S)-4-[cyclopentylmethyl-[4-(hydroxyiminomethyl)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 173028679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).