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

C29H32ClN3O10 — CID 59805560

IUPAC2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H32ClN3O10/c1-16(34)41-15-29(2,3)14-33-20-10-9-17(30)11-19(20)25(18-7-6-8-21(39-4)26(18)40-5)42-22(27(33)37)12-23-31-43-28(38)32(23)13-24(35)36/h6-11,22,25H,12-15H2,1-5H3,(H,35,36)/t22-,25-/m1/s1
InChIKeyWQSXNQHNFOCRIV-RCZVLFRGSA-N
MW618.04 g/mol
LogP3.24
Rot. Bonds11

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

2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid (PubChem CID 59805560) has the molecular formula C29H32ClN3O10 and a molecular weight of 618.04 g/mol. Its IUPAC name is 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
PubChem CID59805560
Molecular FormulaC29H32ClN3O10
Molecular Weight618.04 g/mol
Exact Mass617.18
IUPAC Name2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H32ClN3O10/c1-16(34)41-15-29(2,3)14-33-20-10-9-17(30)11-19(20)25(18-7-6-8-21(39-4)26(18)40-5)42-22(27(33)37)12-23-31-43-28(38)32(23)13-24(35)36/h6-11,22,25H,12-15H2,1-5H3,(H,35,36)/t22-,25-/m1/s1
InChIKeyWQSXNQHNFOCRIV-RCZVLFRGSA-N
XLogP3.24
TPSA159.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

Lapaquistat Acetate
CID 9874248
Lapaquistat
CID 9960389
3-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}propanoic acid
CID 11071684
{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetylamino}-acetic acid
CID 11082054
(2R)-2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]aminopropionic acid
CID 10187479
4-[[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]amino]butanoic acid
CID 10907858
(2S)-2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]aminopropionic acid
CID 10918648
5-[[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl]amino]pentanoic acid
CID 10962885
(3R,5S)-7-chloro-1,2,3,5-tetrahydro-1-(3-hydroxy-2,2-dimethylpropyl)-5-(2,3-dimethoxyphenyl)-2-oxo-4,1-benzoxazepine-3-acetic acid
CID 11123636
1-{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetyl}-piperidine-4-carboxylic acid
CID 11124788
({2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetyl}-methyl-amino)-acetic acid
CID 10875294
3-(1-{2-[7-Chloro-5-(2,3-dimethoxy-phenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-1,2,3,5-tetrahydro-benzo[e][1,4]oxazepin-3-yl]-acetyl}-piperidin-4-yl)-propionic acid
CID 10908260

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid (CID 59805560) is 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](Cc3noc(=O)n3CC(=O)O)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
The InChIKey is WQSXNQHNFOCRIV-RCZVLFRGSA-N. The full InChI is InChI=1S/C29H32ClN3O10/c1-16(34)41-15-29(2,3)14-33-20-10-9-17(30)11-19(20)25(18-7-6-8-21(39-4)26(18)40-5)42-22(27(33)37)12-23-31-43-28(38)32(23)13-24(35)36/h6-11,22,25H,12-15H2,1-5H3,(H,35,36)/t22-,25-/m1/s1.
What are the key properties of 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid?
2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid has a molecular weight of 618.04 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-5-oxo-1,2,4-oxadiazol-4-yl]acetic acid is sourced from PubChem (CID 59805560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).