ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride

C30H33ClN2O5S — CID 70456842

IUPACethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl
InChIInChI=1S/C30H32N2O5S.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-38-27-16-10-9-15-26(27)32(29(25)34)19-28(33)37-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25-;/m0./s1
InChIKeyVYUHPCDVGUDEQJ-DKIIUIKKSA-N
MW569.12 g/mol
LogP4.81
Rot. Bonds11

About ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride

ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride (PubChem CID 70456842) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
PubChem CID70456842
Molecular FormulaC30H33ClN2O5S
Molecular Weight569.12 g/mol
Exact Mass568.18
IUPAC Nameethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl
InChIInChI=1S/C30H32N2O5S.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-38-27-16-10-9-15-26(27)32(29(25)34)19-28(33)37-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25-;/m0./s1
InChIKeyVYUHPCDVGUDEQJ-DKIIUIKKSA-N
XLogP4.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.12
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
ethyl (2R)-2-[[5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 70416341
ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70045199
methyl 2-[[(3R)-5-(2-ethoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 13375143
2-[3-[[(2R)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70416260
2-[3-[[(2S)-9-amino-1-ethoxy-1-oxononan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 70430411
2-[3-[[(2R)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid;dihydrochloride
CID 67935766
(2R)-2-[[(3R)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoic acid
CID 13375127
benzyl 4-[(4S)-5-ethoxy-4-[[(3R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-5-oxopentyl]piperidine-1-carboxylate
CID 54047949
2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70492475
2-[3-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70456996

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride (CID 70456842) is ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride is CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)OCc2ccccc2)C1=O.Cl.
What is the InChIKey of ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
The InChIKey is VYUHPCDVGUDEQJ-DKIIUIKKSA-N. The full InChI is InChI=1S/C30H32N2O5S.ClH/c1-2-36-30(35)24(18-17-22-11-5-3-6-12-22)31-25-21-38-27-16-10-9-15-26(27)32(29(25)34)19-28(33)37-20-23-13-7-4-8-14-23;/h3-16,24-25,31H,2,17-21H2,1H3;1H/t24-,25-;/m0./s1.
What are the key properties of ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride?
ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride has a molecular weight of 569.12 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 70456842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).