ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate

C32H38ClN3O9S — CID 70036509

IUPACethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)C=NCS1
InChIInChI=1S/C32H38ClN3O9S/c1-7-43-30(40)32(15-34-18-46-32)35-26(38)14-25-29(39)36(16-31(3,4)17-44-19(2)37)23-12-11-20(33)13-22(23)27(45-25)21-9-8-10-24(41-5)28(21)42-6/h8-13,15,25,27H,7,14,16-18H2,1-6H3,(H,35,38)/t25-,27-,32?/m1/s1
InChIKeyGVXYEFUQFGHVQI-MQHRAKSTSA-N
MW676.19 g/mol
LogP4.31
Rot. Bonds12

About ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate

ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate (PubChem CID 70036509) has the molecular formula C32H38ClN3O9S and a molecular weight of 676.19 g/mol. Its IUPAC name is ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate
PubChem CID70036509
Molecular FormulaC32H38ClN3O9S
Molecular Weight676.19 g/mol
Exact Mass675.20
IUPAC Nameethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)C=NCS1
InChIInChI=1S/C32H38ClN3O9S/c1-7-43-30(40)32(15-34-18-46-32)35-26(38)14-25-29(39)36(16-31(3,4)17-44-19(2)37)23-12-11-20(33)13-22(23)27(45-25)21-9-8-10-24(41-5)28(21)42-6/h8-13,15,25,27H,7,14,16-18H2,1-6H3,(H,35,38)/t25-,27-,32?/m1/s1
InChIKeyGVXYEFUQFGHVQI-MQHRAKSTSA-N
XLogP4.31
TPSA142.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.19
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate (CID 70036509) is ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate is CCOC(=O)C1(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)C=NCS1.
What is the InChIKey of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate?
The InChIKey is GVXYEFUQFGHVQI-MQHRAKSTSA-N. The full InChI is InChI=1S/C32H38ClN3O9S/c1-7-43-30(40)32(15-34-18-46-32)35-26(38)14-25-29(39)36(16-31(3,4)17-44-19(2)37)23-12-11-20(33)13-22(23)27(45-25)21-9-8-10-24(41-5)28(21)42-6/h8-13,15,25,27H,7,14,16-18H2,1-6H3,(H,35,38)/t25-,27-,32?/m1/s1.
What are the key properties of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate?
ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate has a molecular weight of 676.19 g/mol, XLogP of 4.31, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70036509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).