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]butanoic acid

C28H35ClN2O8 — CID 10907858

IUPAC4-[[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]butanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H35ClN2O8/c1-28(2,16-32)15-31-20-11-10-17(29)13-19(20)25(18-7-5-8-21(37-3)26(18)38-4)39-22(27(31)36)14-23(33)30-12-6-9-24(34)35/h5,7-8,10-11,13,22,25,32H,6,9,12,14-16H2,1-4H3,(H,30,33)(H,34,35)/t22-,25-/m1/s1
InChIKeyKTYPPQSEVZOCNA-RCZVLFRGSA-N
MW563.05 g/mol
LogP3.57
Rot. Bonds12

About 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]butanoic acid

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]butanoic acid (PubChem CID 10907858) has the molecular formula C28H35ClN2O8 and a molecular weight of 563.05 g/mol. Its IUPAC name is 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]butanoic acid.

Molecular Properties

Compound Name4-[[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]butanoic acid
PubChem CID10907858
Molecular FormulaC28H35ClN2O8
Molecular Weight563.05 g/mol
Exact Mass562.21
IUPAC Name4-[[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]butanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H35ClN2O8/c1-28(2,16-32)15-31-20-11-10-17(29)13-19(20)25(18-7-5-8-21(37-3)26(18)38-4)39-22(27(31)36)14-23(33)30-12-6-9-24(34)35/h5,7-8,10-11,13,22,25,32H,6,9,12,14-16H2,1-4H3,(H,30,33)(H,34,35)/t22-,25-/m1/s1
InChIKeyKTYPPQSEVZOCNA-RCZVLFRGSA-N
XLogP3.57
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.05
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]butanoic acid?
The IUPAC name of 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]butanoic acid (CID 10907858) is 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]butanoic acid.
What is the SMILES notation for 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]butanoic acid?
The canonical SMILES for 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]butanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)NCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 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]butanoic acid?
The InChIKey is KTYPPQSEVZOCNA-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H35ClN2O8/c1-28(2,16-32)15-31-20-11-10-17(29)13-19(20)25(18-7-5-8-21(37-3)26(18)38-4)39-22(27(31)36)14-23(33)30-12-6-9-24(34)35/h5,7-8,10-11,13,22,25,32H,6,9,12,14-16H2,1-4H3,(H,30,33)(H,34,35)/t22-,25-/m1/s1.
What are the key properties of 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]butanoic acid?
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]butanoic acid has a molecular weight of 563.05 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]butanoic acid is sourced from PubChem (CID 10907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).