(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide

C28H34N2O7 — CID 90834186

About (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide

(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide (PubChem CID 90834186) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide
• PubChem CID: 90834186
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide
• SMILES: CO[C@@H](C(=O)NC1COc2c(cccc2-c2ccccc2)NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCC1
• InChI: InChI=1S/C28H34N2O7/c1-36-26(24(33)23(32)22(31)15-14-17-8-5-6-9-17)28(35)30-21-16-37-25-19(18-10-3-2-4-11-18)12-7-13-20(25)29-27(21)34/h2-4,7,10-15,17,21-24,26,31-33H,5-6,8-9,16H2,1H3,(H,29,34)(H,30,35)/t21?,22-,23+,24-,26-/m1/s1
• InChIKey: WENUZKBNHAPPJJ-MBAPKXDMSA-N
• XLogP: 2.01
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide?

The IUPAC name of (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide (CID 90834186) is (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide.

What is the SMILES notation for (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide?

The canonical SMILES for (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide is CO[C@@H](C(=O)NC1COc2c(cccc2-c2ccccc2)NC1=O)[C@H](O)[C@@H](O)[C@H](O)C=CC1CCCC1.

What is the InChIKey of (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide?

The InChIKey is WENUZKBNHAPPJJ-MBAPKXDMSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-36-26(24(33)23(32)22(31)15-14-17-8-5-6-9-17)28(35)30-21-16-37-25-19(18-10-3-2-4-11-18)12-7-13-20(25)29-27(21)34/h2-4,7,10-15,17,21-24,26,31-33H,5-6,8-9,16H2,1H3,(H,29,34)(H,30,35)/t21?,22-,23+,24-,26-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide?

(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide has a molecular weight of 510.59 g/mol, XLogP of 2.01, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide is sourced from PubChem (CID 90834186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).