N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide

C42H60N6O7S — CID 140559365

About N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide

N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide (PubChem CID 140559365) has the molecular formula C42H60N6O7S and a molecular weight of 793.04 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide
• PubChem CID: 140559365
• Molecular Formula: C42H60N6O7S
• Molecular Weight: 793.04 g/mol
• Exact Mass: 792.42
• IUPAC Name: N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide
• SMILES: CN(Cc1cccc(COC(C)(C)C)n1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)C(C)(C)C
• InChI: InChI=1S/C42H60N6O7S/c1-41(2,3)38(46-40(51)47(7)27-33-18-13-19-34(44-33)29-55-42(4,5)6)39(50)45-36(24-30-14-9-8-10-15-30)37(49)28-48(26-32-16-11-12-17-32)56(53,54)35-22-20-31(21-23-35)25-43-52/h8-10,13-15,18-23,25,32,36-38,49,52H,11-12,16-17,24,26-29H2,1-7H3,(H,45,50)(H,46,51)/b43-25+/t36-,37+,38?/m0/s1
• InChIKey: NFFQMUPRRYYTFT-BPKZOKSWSA-N
• XLogP: 5.73
• TPSA: 173.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.04
LogP ≤ 5	5.73
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 N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide?

The IUPAC name of N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide (CID 140559365) is N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide.

What is the SMILES notation for N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide?

The canonical SMILES for N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide is CN(Cc1cccc(COC(C)(C)C)n1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)C(C)(C)C.

What is the InChIKey of N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide?

The InChIKey is NFFQMUPRRYYTFT-BPKZOKSWSA-N. The full InChI is InChI=1S/C42H60N6O7S/c1-41(2,3)38(46-40(51)47(7)27-33-18-13-19-34(44-33)29-55-42(4,5)6)39(50)45-36(24-30-14-9-8-10-15-30)37(49)28-48(26-32-16-11-12-17-32)56(53,54)35-22-20-31(21-23-35)25-43-52/h8-10,13-15,18-23,25,32,36-38,49,52H,11-12,16-17,24,26-29H2,1-7H3,(H,45,50)(H,46,51)/b43-25+/t36-,37+,38?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide?

N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide has a molecular weight of 793.04 g/mol, XLogP of 5.73, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[methyl-[[6-[(2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 140559365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).