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

C31H35ClN2O9 — CID 69246477

IUPAC2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(C(C)C(=O)O)o3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C31H35ClN2O9/c1-17(30(37)38)25-14-33-26(42-25)13-24-29(36)34(15-31(3,4)16-41-18(2)35)22-11-10-19(32)12-21(22)27(43-24)20-8-7-9-23(39-5)28(20)40-6/h7-12,14,17,24,27H,13,15-16H2,1-6H3,(H,37,38)/t17?,24-,27-/m1/s1
InChIKeyFDNLGICDIKAMFU-ADQWWSNXSA-N
MW615.08 g/mol
LogP5.19
Rot. Bonds11

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

2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 69246477) has the molecular formula C31H35ClN2O9 and a molecular weight of 615.08 g/mol. Its IUPAC name is 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID69246477
Molecular FormulaC31H35ClN2O9
Molecular Weight615.08 g/mol
Exact Mass614.20
IUPAC Name2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(C(C)C(=O)O)o3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C31H35ClN2O9/c1-17(30(37)38)25-14-33-26(42-25)13-24-29(36)34(15-31(3,4)16-41-18(2)35)22-11-10-19(32)12-21(22)27(43-24)20-8-7-9-23(39-5)28(20)40-6/h7-12,14,17,24,27H,13,15-16H2,1-6H3,(H,37,38)/t17?,24-,27-/m1/s1
InChIKeyFDNLGICDIKAMFU-ADQWWSNXSA-N
XLogP5.19
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid (CID 69246477) is 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid is COc1cccc([C@H]2O[C@H](Cc3ncc(C(C)C(=O)O)o3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is FDNLGICDIKAMFU-ADQWWSNXSA-N. The full InChI is InChI=1S/C31H35ClN2O9/c1-17(30(37)38)25-14-33-26(42-25)13-24-29(36)34(15-31(3,4)16-41-18(2)35)22-11-10-19(32)12-21(22)27(43-24)20-8-7-9-23(39-5)28(20)40-6/h7-12,14,17,24,27H,13,15-16H2,1-6H3,(H,37,38)/t17?,24-,27-/m1/s1.
What are the key properties of 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid?
2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 615.08 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 69246477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).