3-[[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]thiophene-2-carboxylic acid

C29H31ClN2O8S — CID 10304221

IUPAC3-[[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]thiophene-2-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3ccsc3C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H31ClN2O8S/c1-29(2,15-33)14-32-20-9-8-16(30)12-18(20)24(17-6-5-7-21(38-3)25(17)39-4)40-22(27(32)35)13-23(34)31-19-10-11-41-26(19)28(36)37/h5-12,22,24,33H,13-15H2,1-4H3,(H,31,34)(H,36,37)/t22-,24-/m1/s1
InChIKeyGHLKJJALOPSDBV-ISKFKSNPSA-N
MW603.09 g/mol
LogP4.99
Rot. Bonds10

About 3-[[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]thiophene-2-carboxylic acid

3-[[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]thiophene-2-carboxylic acid (PubChem CID 10304221) has the molecular formula C29H31ClN2O8S and a molecular weight of 603.09 g/mol. Its IUPAC name is 3-[[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]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[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]thiophene-2-carboxylic acid
PubChem CID10304221
Molecular FormulaC29H31ClN2O8S
Molecular Weight603.09 g/mol
Exact Mass602.15
IUPAC Name3-[[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]thiophene-2-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3ccsc3C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H31ClN2O8S/c1-29(2,15-33)14-32-20-9-8-16(30)12-18(20)24(17-6-5-7-21(38-3)25(17)39-4)40-22(27(32)35)13-23(34)31-19-10-11-41-26(19)28(36)37/h5-12,22,24,33H,13-15H2,1-4H3,(H,31,34)(H,36,37)/t22-,24-/m1/s1
InChIKeyGHLKJJALOPSDBV-ISKFKSNPSA-N
XLogP4.99
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.09
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[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]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[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]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[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]thiophene-2-carboxylic acid (CID 10304221) is 3-[[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]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[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]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[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]thiophene-2-carboxylic acid is COc1cccc([C@H]2O[C@H](CC(=O)Nc3ccsc3C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[[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]thiophene-2-carboxylic acid?
The InChIKey is GHLKJJALOPSDBV-ISKFKSNPSA-N. The full InChI is InChI=1S/C29H31ClN2O8S/c1-29(2,15-33)14-32-20-9-8-16(30)12-18(20)24(17-6-5-7-21(38-3)25(17)39-4)40-22(27(32)35)13-23(34)31-19-10-11-41-26(19)28(36)37/h5-12,22,24,33H,13-15H2,1-4H3,(H,31,34)(H,36,37)/t22-,24-/m1/s1.
What are the key properties of 3-[[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]thiophene-2-carboxylic acid?
3-[[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]thiophene-2-carboxylic acid has a molecular weight of 603.09 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[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]thiophene-2-carboxylic acid is sourced from PubChem (CID 10304221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).