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

C30H38ClFN2O6 — CID 70036342

IUPAC3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid
SMILESCCC(C)C[C@@H]1O[C@H](CC(=O)Nc2ccc(F)c(CCC(=O)O)c2)C(=O)N(CC(C)(C)CO)c2ccc(Cl)cc21
InChIInChI=1S/C30H38ClFN2O6/c1-5-18(2)12-25-22-14-20(31)7-10-24(22)34(16-30(3,4)17-35)29(39)26(40-25)15-27(36)33-21-8-9-23(32)19(13-21)6-11-28(37)38/h7-10,13-14,18,25-26,35H,5-6,11-12,15-17H2,1-4H3,(H,33,36)(H,37,38)/t18?,25-,26+/m0/s1
InChIKeyKXFMZNQBKDSKOQ-XINCGQIGSA-N
MW577.09 g/mol
LogP5.75
Rot. Bonds12

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

3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid (PubChem CID 70036342) has the molecular formula C30H38ClFN2O6 and a molecular weight of 577.09 g/mol. Its IUPAC name is 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid
PubChem CID70036342
Molecular FormulaC30H38ClFN2O6
Molecular Weight577.09 g/mol
Exact Mass576.24
IUPAC Name3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid
SMILESCCC(C)C[C@@H]1O[C@H](CC(=O)Nc2ccc(F)c(CCC(=O)O)c2)C(=O)N(CC(C)(C)CO)c2ccc(Cl)cc21
InChIInChI=1S/C30H38ClFN2O6/c1-5-18(2)12-25-22-14-20(31)7-10-24(22)34(16-30(3,4)17-35)29(39)26(40-25)15-27(36)33-21-8-9-23(32)19(13-21)6-11-28(37)38/h7-10,13-14,18,25-26,35H,5-6,11-12,15-17H2,1-4H3,(H,33,36)(H,37,38)/t18?,25-,26+/m0/s1
InChIKeyKXFMZNQBKDSKOQ-XINCGQIGSA-N
XLogP5.75
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid (CID 70036342) is 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid is CCC(C)C[C@@H]1O[C@H](CC(=O)Nc2ccc(F)c(CCC(=O)O)c2)C(=O)N(CC(C)(C)CO)c2ccc(Cl)cc21.
What is the InChIKey of 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid?
The InChIKey is KXFMZNQBKDSKOQ-XINCGQIGSA-N. The full InChI is InChI=1S/C30H38ClFN2O6/c1-5-18(2)12-25-22-14-20(31)7-10-24(22)34(16-30(3,4)17-35)29(39)26(40-25)15-27(36)33-21-8-9-23(32)19(13-21)6-11-28(37)38/h7-10,13-14,18,25-26,35H,5-6,11-12,15-17H2,1-4H3,(H,33,36)(H,37,38)/t18?,25-,26+/m0/s1.
What are the key properties of 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid?
3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid has a molecular weight of 577.09 g/mol, XLogP of 5.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[(3R,5S)-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2-methylbutyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 70036342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).