(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

C39H48N8O7S — CID 87192507

About (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (PubChem CID 87192507) has the molecular formula C39H48N8O7S and a molecular weight of 772.93 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• PubChem CID: 87192507
• Molecular Formula: C39H48N8O7S
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.34
• IUPAC Name: (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CC(=O)N(Cc2nc3cccnc3n2C)C1=O
• InChI: InChI=1S/C39H48N8O7S/c1-26(2)36(47-25-35(49)46(39(47)51)24-34-42-31-14-9-19-40-37(31)44(34)3)38(50)43-32(20-27-10-5-4-6-11-27)33(48)23-45(22-29-12-7-8-13-29)55(53,54)30-17-15-28(16-18-30)21-41-52/h4-6,9-11,14-19,21,26,29,32-33,36,48,52H,7-8,12-13,20,22-25H2,1-3H3,(H,43,50)/b41-21+/t32-,33+,36-/m0/s1
• InChIKey: GYFCDIITVGSJFH-FAYJPYEKSA-N
• XLogP: 3.53
• TPSA: 190.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide (CID 87192507) is (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CC(=O)N(Cc2nc3cccnc3n2C)C1=O.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

The InChIKey is GYFCDIITVGSJFH-FAYJPYEKSA-N. The full InChI is InChI=1S/C39H48N8O7S/c1-26(2)36(47-25-35(49)46(39(47)51)24-34-42-31-14-9-19-40-37(31)44(34)3)38(50)43-32(20-27-10-5-4-6-11-27)33(48)23-45(22-29-12-7-8-13-29)55(53,54)30-17-15-28(16-18-30)21-41-52/h4-6,9-11,14-19,21,26,29,32-33,36,48,52H,7-8,12-13,20,22-25H2,1-3H3,(H,43,50)/b41-21+/t32-,33+,36-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide?

(2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide has a molecular weight of 772.93 g/mol, XLogP of 3.53, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[cyclopentylmethyl-[4-[(E)-hydroxyiminomethyl]phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[3-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 87192507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).