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

C28H36N2O7 — CID 71027193

IUPAC(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COC2C(c3ccccc3)=CC=CC2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1
InChIInChI=1S/C28H36N2O7/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/h2-4,7,10-15,17,20-26,31-33H,5-6,8-9,16H2,1H3,(H,29,34)(H,30,35)/b15-14+/t20?,21-,22+,23-,24+,25?,26+/m0/s1
InChIKeyIBIWKBGXLUCHNV-UWGKCURESA-N
MW512.60 g/mol
LogP0.85
Rot. Bonds9

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

(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide (PubChem CID 71027193) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide.

Molecular Properties

Compound Name(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide
PubChem CID71027193
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide
SMILESCO[C@@H](C(=O)N[C@H]1COC2C(c3ccccc3)=CC=CC2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1
InChIInChI=1S/C28H36N2O7/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/h2-4,7,10-15,17,20-26,31-33H,5-6,8-9,16H2,1H3,(H,29,34)(H,30,35)/b15-14+/t20?,21-,22+,23-,24+,25?,26+/m0/s1
InChIKeyIBIWKBGXLUCHNV-UWGKCURESA-N
XLogP0.85
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-(4-oxo-6-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)hept-6-enamide
CID 90732388
(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
(2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]hept-6-enamide
CID 67329120
7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]hept-6-enamide
CID 142697711
(2R,3R,4S,5R)-7-cyclohexyl-3,4,5-trihydroxy-2-methoxy-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)hept-6-enamide
CID 91019386
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 2-phenylacetate
CID 11027574
[(3R,6S)-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-3-yl] 3-phenylprop-2-enoate
CID 152760965
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,9-dimethyl-N-[(3S)-2-oxoazepan-3-yl]deca-6,8-dienamide
CID 46915539
(E,2R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]dec-6-enamide
CID 58765109
cyclohexyl [7-oxo-6-[[(E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl]amino]azepan-2-yl] carbonate
CID 10164686
(E,2S,3R,4S,5R)-N-(1,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
CID 147422990
(2R)-3,4,5-trihydroxy-N-[(3S)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8-methyldec-6-enamide
CID 91328814

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide?
The IUPAC name of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide (CID 71027193) is (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide.
What is the SMILES notation for (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide?
The canonical SMILES for (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide is CO[C@@H](C(=O)N[C@H]1COC2C(c3ccccc3)=CC=CC2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C1CCCC1.
What is the InChIKey of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide?
The InChIKey is IBIWKBGXLUCHNV-UWGKCURESA-N. The full InChI is InChI=1S/C28H36N2O7/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/h2-4,7,10-15,17,20-26,31-33H,5-6,8-9,16H2,1H3,(H,29,34)(H,30,35)/b15-14+/t20?,21-,22+,23-,24+,25?,26+/m0/s1.
What are the key properties of (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide?
(E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide has a molecular weight of 512.60 g/mol, XLogP of 0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,4S,5R)-7-cyclopentyl-3,4,5-trihydroxy-2-methoxy-N-[(3S)-4-oxo-9-phenyl-3,5,5a,9a-tetrahydro-2H-1,5-benzoxazepin-3-yl]hept-6-enamide is sourced from PubChem (CID 71027193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).