5-[[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]pentanoic acid

C29H37ClN2O8 — CID 10962885

IUPAC5-[[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]pentanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H37ClN2O8/c1-29(2,17-33)16-32-21-12-11-18(30)14-20(21)26(19-8-7-9-22(38-3)27(19)39-4)40-23(28(32)37)15-24(34)31-13-6-5-10-25(35)36/h7-9,11-12,14,23,26,33H,5-6,10,13,15-17H2,1-4H3,(H,31,34)(H,35,36)/t23-,26-/m1/s1
InChIKeyXDMYGTWAYIOWAW-ZEQKJWHPSA-N
MW577.07 g/mol
LogP3.96
Rot. Bonds13

About 5-[[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]pentanoic acid

5-[[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]pentanoic acid (PubChem CID 10962885) has the molecular formula C29H37ClN2O8 and a molecular weight of 577.07 g/mol. Its IUPAC name is 5-[[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]pentanoic acid.

Molecular Properties

Compound Name5-[[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]pentanoic acid
PubChem CID10962885
Molecular FormulaC29H37ClN2O8
Molecular Weight577.07 g/mol
Exact Mass576.22
IUPAC Name5-[[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]pentanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)NCCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H37ClN2O8/c1-29(2,17-33)16-32-21-12-11-18(30)14-20(21)26(19-8-7-9-22(38-3)27(19)39-4)40-23(28(32)37)15-24(34)31-13-6-5-10-25(35)36/h7-9,11-12,14,23,26,33H,5-6,10,13,15-17H2,1-4H3,(H,31,34)(H,35,36)/t23-,26-/m1/s1
InChIKeyXDMYGTWAYIOWAW-ZEQKJWHPSA-N
XLogP3.96
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.07
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[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]pentanoic acid?
The IUPAC name of 5-[[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]pentanoic acid (CID 10962885) is 5-[[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]pentanoic acid.
What is the SMILES notation for 5-[[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]pentanoic acid?
The canonical SMILES for 5-[[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]pentanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)NCCCCC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 5-[[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]pentanoic acid?
The InChIKey is XDMYGTWAYIOWAW-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H37ClN2O8/c1-29(2,17-33)16-32-21-12-11-18(30)14-20(21)26(19-8-7-9-22(38-3)27(19)39-4)40-23(28(32)37)15-24(34)31-13-6-5-10-25(35)36/h7-9,11-12,14,23,26,33H,5-6,10,13,15-17H2,1-4H3,(H,31,34)(H,35,36)/t23-,26-/m1/s1.
What are the key properties of 5-[[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]pentanoic acid?
5-[[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]pentanoic acid has a molecular weight of 577.07 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]pentanoic acid is sourced from PubChem (CID 10962885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).