ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate

C27H31ClN2O7S — CID 68918232

IUPACethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)NC(=O)C[C@@H]1S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C27H31ClN2O7S/c1-5-37-24(33)12-11-20(31)15(2)29-23(32)14-22-27(34)30-19-10-9-16(28)13-18(19)26(38-22)17-7-6-8-21(35-3)25(17)36-4/h6-10,13,15,22,26H,5,11-12,14H2,1-4H3,(H,29,32)(H,30,34)/t15?,22-,26-/m0/s1
InChIKeyNZGOCOBZZZCNFB-JPSXZEHDSA-N
MW563.07 g/mol
LogP4.31
Rot. Bonds11

About ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate

ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate (PubChem CID 68918232) has the molecular formula C27H31ClN2O7S and a molecular weight of 563.07 g/mol. Its IUPAC name is ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
PubChem CID68918232
Molecular FormulaC27H31ClN2O7S
Molecular Weight563.07 g/mol
Exact Mass562.15
IUPAC Nameethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)NC(=O)C[C@@H]1S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C27H31ClN2O7S/c1-5-37-24(33)12-11-20(31)15(2)29-23(32)14-22-27(34)30-19-10-9-16(28)13-18(19)26(38-22)17-7-6-8-21(35-3)25(17)36-4/h6-10,13,15,22,26H,5,11-12,14H2,1-4H3,(H,29,32)(H,30,34)/t15?,22-,26-/m0/s1
InChIKeyNZGOCOBZZZCNFB-JPSXZEHDSA-N
XLogP4.31
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate with MolForge

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Related Compounds

propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924800
propan-2-yl 2-[7-chloro-5-(2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68924151
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68915810
2-[7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 68919061
ethyl 2-[(3S,5R)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 87623660
2-[(5S)-7-chloro-5-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 143455449
propan-2-yl 2-[(3S,5S)-7-chloro-5-(3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetate
CID 68919040
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
CID 68916706
2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-9-methoxy-3,5-dihydro-4,1-benzothiazepin-3-yl]-3-methylbutanoic acid
CID 68916831
2-[(3S,5R)-7-chloro-5-(2,6-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzothiazepin-3-yl]acetic acid
CID 87623237
methyl 3-[2-[[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-hydrazinyl-3,5-dihydro-4,1-benzothiazepin-3-yl]methyl]-1,3-thiazol-5-yl]propanoate
CID 68921269

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate?
The IUPAC name of ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate (CID 68918232) is ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate.
What is the SMILES notation for ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate?
The canonical SMILES for ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate is CCOC(=O)CCC(=O)C(C)NC(=O)C[C@@H]1S[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate?
The InChIKey is NZGOCOBZZZCNFB-JPSXZEHDSA-N. The full InChI is InChI=1S/C27H31ClN2O7S/c1-5-37-24(33)12-11-20(31)15(2)29-23(32)14-22-27(34)30-19-10-9-16(28)13-18(19)26(38-22)17-7-6-8-21(35-3)25(17)36-4/h6-10,13,15,22,26H,5,11-12,14H2,1-4H3,(H,29,32)(H,30,34)/t15?,22-,26-/m0/s1.
What are the key properties of ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate?
ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate has a molecular weight of 563.07 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzothiazepin-3-yl]acetyl]amino]-4-oxohexanoate is sourced from PubChem (CID 68918232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).