benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

C28H30N2O4S — CID 10719869

IUPACbenzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
SMILESCc1ccc([C@H]2Sc3ccc(C)cc3N(CCN(C)C(=O)OCc3ccccc3)C(=O)[C@H]2O)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-9-12-22(13-10-19)26-25(31)27(32)30(23-17-20(2)11-14-24(23)35-26)16-15-29(3)28(33)34-18-21-7-5-4-6-8-21/h4-14,17,25-26,31H,15-16,18H2,1-3H3/t25-,26+/m0/s1
InChIKeyIRGVUJJFKDMDKO-IZZNHLLZSA-N
MW490.63 g/mol
LogP5.11
Rot. Bonds6

About benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate

benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate (PubChem CID 10719869) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
PubChem CID10719869
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namebenzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
SMILESCc1ccc([C@H]2Sc3ccc(C)cc3N(CCN(C)C(=O)OCc3ccccc3)C(=O)[C@H]2O)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-9-12-22(13-10-19)26-25(31)27(32)30(23-17-20(2)11-14-24(23)35-26)16-15-29(3)28(33)34-18-21-7-5-4-6-8-21/h4-14,17,25-26,31H,15-16,18H2,1-3H3/t25-,26+/m0/s1
InChIKeyIRGVUJJFKDMDKO-IZZNHLLZSA-N
XLogP5.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-methyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10504268
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-7-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10717432
(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-8-chloro-3-hydroxy-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10007940
[(2S,3S)-5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;(2S,3S)-3-hydroxy-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;[(2S,3S)-8-methyl-5-[2-(methylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methylphenyl)-5-[2-[methyl(propan-2-yl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 158264924
2,2,2-trifluoro-N-[2-[(2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylacetamide
CID 139738751
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
acetic acid;5-[2-[di(propan-2-yl)amino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 67938667
(2R,3R)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-8-phenoxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 15687451
[(2S,3S)-5-[2-[benzyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 10767858
tert-butyl N-[2-[(2R,3R)-8-chloro-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate
CID 18602490
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604
(2R,3R)-5-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrate;hydrochloride
CID 67937155

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate (CID 10719869) is benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate is Cc1ccc([C@H]2Sc3ccc(C)cc3N(CCN(C)C(=O)OCc3ccccc3)C(=O)[C@H]2O)cc1.
What is the InChIKey of benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
The InChIKey is IRGVUJJFKDMDKO-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-9-12-22(13-10-19)26-25(31)27(32)30(23-17-20(2)11-14-24(23)35-26)16-15-29(3)28(33)34-18-21-7-5-4-6-8-21/h4-14,17,25-26,31H,15-16,18H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate?
benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate has a molecular weight of 490.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2R,3R)-3-hydroxy-7-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 10719869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).