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

C34H39ClN2O8 — CID 10122167

IUPAC3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCc3ccc(CCC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C34H39ClN2O8/c1-34(2,20-38)19-37-26-14-13-23(35)16-25(26)31(24-6-5-7-27(43-3)32(24)44-4)45-28(33(37)42)17-29(39)36-18-22-10-8-21(9-11-22)12-15-30(40)41/h5-11,13-14,16,28,31,38H,12,15,17-20H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1
InChIKeyIPVIEHMUFVHNGH-GRKNLSHJSA-N
MW639.15 g/mol
LogP4.92
Rot. Bonds13

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

3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid (PubChem CID 10122167) has the molecular formula C34H39ClN2O8 and a molecular weight of 639.15 g/mol. Its IUPAC name is 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid
PubChem CID10122167
Molecular FormulaC34H39ClN2O8
Molecular Weight639.15 g/mol
Exact Mass638.24
IUPAC Name3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCc3ccc(CCC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C34H39ClN2O8/c1-34(2,20-38)19-37-26-14-13-23(35)16-25(26)31(24-6-5-7-27(43-3)32(24)44-4)45-28(33(37)42)17-29(39)36-18-22-10-8-21(9-11-22)12-15-30(40)41/h5-11,13-14,16,28,31,38H,12,15,17-20H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1
InChIKeyIPVIEHMUFVHNGH-GRKNLSHJSA-N
XLogP4.92
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.15
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid (CID 10122167) is 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)NCc3ccc(CCC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is IPVIEHMUFVHNGH-GRKNLSHJSA-N. The full InChI is InChI=1S/C34H39ClN2O8/c1-34(2,20-38)19-37-26-14-13-23(35)16-25(26)31(24-6-5-7-27(43-3)32(24)44-4)45-28(33(37)42)17-29(39)36-18-22-10-8-21(9-11-22)12-15-30(40)41/h5-11,13-14,16,28,31,38H,12,15,17-20H2,1-4H3,(H,36,39)(H,40,41)/t28-,31-/m1/s1.
What are the key properties of 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid?
3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 639.15 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 10122167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).