5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid

C32H40ClN3O9 — CID 68929416

IUPAC5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC3=NOCN3CCCCC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H40ClN3O9/c1-20(37)43-18-32(2,3)17-36-24-13-12-21(33)15-23(24)29(22-9-8-10-25(41-4)30(22)42-5)45-26(31(36)40)16-27-34-44-19-35(27)14-7-6-11-28(38)39/h8-10,12-13,15,26,29H,6-7,11,14,16-19H2,1-5H3,(H,38,39)/t26-,29-/m1/s1
InChIKeyRXBKALWINZBPFD-GGXMVOPNSA-N
MW646.14 g/mol
LogP5.02
Rot. Bonds14

About 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid

5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid (PubChem CID 68929416) has the molecular formula C32H40ClN3O9 and a molecular weight of 646.14 g/mol. Its IUPAC name is 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid
PubChem CID68929416
Molecular FormulaC32H40ClN3O9
Molecular Weight646.14 g/mol
Exact Mass645.25
IUPAC Name5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC3=NOCN3CCCCC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C32H40ClN3O9/c1-20(37)43-18-32(2,3)17-36-24-13-12-21(33)15-23(24)29(22-9-8-10-25(41-4)30(22)42-5)45-26(31(36)40)16-27-34-44-19-35(27)14-7-6-11-28(38)39/h8-10,12-13,15,26,29H,6-7,11,14,16-19H2,1-5H3,(H,38,39)/t26-,29-/m1/s1
InChIKeyRXBKALWINZBPFD-GGXMVOPNSA-N
XLogP5.02
TPSA136.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid?
The IUPAC name of 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid (CID 68929416) is 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid is COc1cccc([C@H]2O[C@H](CC3=NOCN3CCCCC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid?
The InChIKey is RXBKALWINZBPFD-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H40ClN3O9/c1-20(37)43-18-32(2,3)17-36-24-13-12-21(33)15-23(24)29(22-9-8-10-25(41-4)30(22)42-5)45-26(31(36)40)16-27-34-44-19-35(27)14-7-6-11-28(38)39/h8-10,12-13,15,26,29H,6-7,11,14,16-19H2,1-5H3,(H,38,39)/t26-,29-/m1/s1.
What are the key properties of 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid?
5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid has a molecular weight of 646.14 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5H-1,2,4-oxadiazol-4-yl]pentanoic acid is sourced from PubChem (CID 68929416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).