(2R)-2-[[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]propanoic acid

C27H33ClN2O8 — CID 10187479

IUPAC(2R)-2-[[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]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21-,23-/m1/s1
InChIKeyJCHYHJUTOPKYNB-YCASGBEESA-N
MW549.02 g/mol
LogP3.18
Rot. Bonds10

About (2R)-2-[[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]propanoic acid

(2R)-2-[[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]propanoic acid (PubChem CID 10187479) has the molecular formula C27H33ClN2O8 and a molecular weight of 549.02 g/mol. Its IUPAC name is (2R)-2-[[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]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[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]propanoic acid
PubChem CID10187479
Molecular FormulaC27H33ClN2O8
Molecular Weight549.02 g/mol
Exact Mass548.19
IUPAC Name(2R)-2-[[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]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21-,23-/m1/s1
InChIKeyJCHYHJUTOPKYNB-YCASGBEESA-N
XLogP3.18
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[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]propanoic acid?
The IUPAC name of (2R)-2-[[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]propanoic acid (CID 10187479) is (2R)-2-[[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]propanoic acid.
What is the SMILES notation for (2R)-2-[[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]propanoic acid?
The canonical SMILES for (2R)-2-[[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]propanoic acid is COc1cccc([C@H]2O[C@H](CC(=O)N[C@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of (2R)-2-[[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]propanoic acid?
The InChIKey is JCHYHJUTOPKYNB-YCASGBEESA-N. The full InChI is InChI=1S/C27H33ClN2O8/c1-15(26(34)35)29-22(32)12-21-25(33)30(13-27(2,3)14-31)19-10-9-16(28)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,15,21,23,31H,12-14H2,1-5H3,(H,29,32)(H,34,35)/t15-,21-,23-/m1/s1.
What are the key properties of (2R)-2-[[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]propanoic acid?
(2R)-2-[[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]propanoic acid has a molecular weight of 549.02 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[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]propanoic acid is sourced from PubChem (CID 10187479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).