N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide

C36H48N6O6S — CID 140559405

About N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide

N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide (PubChem CID 140559405) has the molecular formula C36H48N6O6S and a molecular weight of 692.88 g/mol. Its IUPAC name is N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide
• PubChem CID: 140559405
• Molecular Formula: C36H48N6O6S
• Molecular Weight: 692.88 g/mol
• Exact Mass: 692.34
• IUPAC Name: N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide
• SMILES: CCC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCC1)S(=O)(=O)c1ccc(/C=N/O)cc1
• InChI: InChI=1S/C36H48N6O6S/c1-4-26(2)34(40-36(45)41(3)24-30-15-8-9-20-37-30)35(44)39-32(21-27-11-6-5-7-12-27)33(43)25-42(23-29-13-10-14-29)49(47,48)31-18-16-28(17-19-31)22-38-46/h5-9,11-12,15-20,22,26,29,32-34,43,46H,4,10,13-14,21,23-25H2,1-3H3,(H,39,44)(H,40,45)/b38-22+/t26?,32-,33+,34?/m0/s1
• InChIKey: NXPBLZJZKFYVAW-OYVWIANZSA-N
• XLogP: 4.03
• TPSA: 164.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.88
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
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 N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide?

The IUPAC name of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide (CID 140559405) is N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide.

What is the SMILES notation for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide?

The canonical SMILES for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide is CCC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCC1)S(=O)(=O)c1ccc(/C=N/O)cc1.

What is the InChIKey of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide?

The InChIKey is NXPBLZJZKFYVAW-OYVWIANZSA-N. The full InChI is InChI=1S/C36H48N6O6S/c1-4-26(2)34(40-36(45)41(3)24-30-15-8-9-20-37-30)35(44)39-32(21-27-11-6-5-7-12-27)33(43)25-42(23-29-13-10-14-29)49(47,48)31-18-16-28(17-19-31)22-38-46/h5-9,11-12,15-20,22,26,29,32-34,43,46H,4,10,13-14,21,23-25H2,1-3H3,(H,39,44)(H,40,45)/b38-22+/t26?,32-,33+,34?/m0/s1.

What are the key properties of N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide?

N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide has a molecular weight of 692.88 g/mol, XLogP of 4.03, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[cyclobutylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanamide is sourced from PubChem (CID 140559405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).