3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid

C31H35ClN2O8S — CID 59805684

IUPAC3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C31H35ClN2O8S/c1-18(35)41-17-31(2,3)16-34-23-11-9-19(32)13-22(23)28(21-7-6-8-24(39-4)29(21)40-5)42-25(30(34)38)14-26-33-15-20(43-26)10-12-27(36)37/h6-9,11,13,15,25,28H,10,12,14,16-17H2,1-5H3,(H,36,37)/t25-,28-/m1/s1
InChIKeyCOYNIZUMMVDLBF-LEAFIULHSA-N
MW631.15 g/mol
LogP5.48
Rot. Bonds12

About 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 59805684) has the molecular formula C31H35ClN2O8S and a molecular weight of 631.15 g/mol. Its IUPAC name is 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
PubChem CID59805684
Molecular FormulaC31H35ClN2O8S
Molecular Weight631.15 g/mol
Exact Mass630.18
IUPAC Name3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C31H35ClN2O8S/c1-18(35)41-17-31(2,3)16-34-23-11-9-19(32)13-22(23)28(21-7-6-8-24(39-4)29(21)40-5)42-25(30(34)38)14-26-33-15-20(43-26)10-12-27(36)37/h6-9,11,13,15,25,28H,10,12,14,16-17H2,1-5H3,(H,36,37)/t25-,28-/m1/s1
InChIKeyCOYNIZUMMVDLBF-LEAFIULHSA-N
XLogP5.48
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.15
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid (CID 59805684) is 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid is COc1cccc([C@H]2O[C@H](Cc3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is COYNIZUMMVDLBF-LEAFIULHSA-N. The full InChI is InChI=1S/C31H35ClN2O8S/c1-18(35)41-17-31(2,3)16-34-23-11-9-19(32)13-22(23)28(21-7-6-8-24(39-4)29(21)40-5)42-25(30(34)38)14-26-33-15-20(43-26)10-12-27(36)37/h6-9,11,13,15,25,28H,10,12,14,16-17H2,1-5H3,(H,36,37)/t25-,28-/m1/s1.
What are the key properties of 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid?
3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 631.15 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 59805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).