4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate

C44H50N4O8S2 — CID 22844476

IUPAC4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)CCC(=O)O[C@@H]2C(=O)N(CCN(C)C)c3ccccc3S[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H50N4O8S2/c1-45(2)25-27-47-33-11-7-9-13-35(33)57-41(29-15-19-31(53-5)20-16-29)39(43(47)51)55-37(49)23-24-38(50)56-40-42(30-17-21-32(54-6)22-18-30)58-36-14-10-8-12-34(36)48(44(40)52)28-26-46(3)4/h7-22,39-42H,23-28H2,1-6H3/t39-,40?,41+,42?/m0/s1
InChIKeyLPNDYUVYXYBCCW-SWHAAJCDSA-N
MW827.04 g/mol
LogP6.49
Rot. Bonds15

About 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate

4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate (PubChem CID 22844476) has the molecular formula C44H50N4O8S2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate.

Molecular Properties

Compound Name4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
PubChem CID22844476
Molecular FormulaC44H50N4O8S2
Molecular Weight827.04 g/mol
Exact Mass826.31
IUPAC Name4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
SMILESCOc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)CCC(=O)O[C@@H]2C(=O)N(CCN(C)C)c3ccccc3S[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H50N4O8S2/c1-45(2)25-27-47-33-11-7-9-13-35(33)57-41(29-15-19-31(53-5)20-16-29)39(43(47)51)55-37(49)23-24-38(50)56-40-42(30-17-21-32(54-6)22-18-30)58-36-14-10-8-12-34(36)48(44(40)52)28-26-46(3)4/h7-22,39-42H,23-28H2,1-6H3/t39-,40?,41+,42?/m0/s1
InChIKeyLPNDYUVYXYBCCW-SWHAAJCDSA-N
XLogP6.49
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate with MolForge

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Related Compounds

[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] carbonochloridate
CID 18602240
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-methylbenzoate
CID 10413288
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(trideuteriomethyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
CID 45039052
[5-[2-[bis(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 154812415
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-propan-2-yloxy-2,3-dihydro-1,5-benzothiazepin-4-one
CID 90335473
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;bis(2-hydroxybutanedioic acid)
CID 23620718
methyl 3-[3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]propanoate
CID 11697651
[(3R)-2-(4-methoxyphenyl)-5-[2-[methyl-(3-oxo-3-phenylpropyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CID 70054442
(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-3-[(4-methylphenyl)methoxy]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 139738755
[(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-[8-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]octyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;1,8-dibromooctane;[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] acetate
CID 159903703
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 13421502

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate?
The IUPAC name of 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate (CID 22844476) is 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate.
What is the SMILES notation for 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate?
The canonical SMILES for 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate is COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(=O)CCC(=O)O[C@@H]2C(=O)N(CCN(C)C)c3ccccc3S[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate?
The InChIKey is LPNDYUVYXYBCCW-SWHAAJCDSA-N. The full InChI is InChI=1S/C44H50N4O8S2/c1-45(2)25-27-47-33-11-7-9-13-35(33)57-41(29-15-19-31(53-5)20-16-29)39(43(47)51)55-37(49)23-24-38(50)56-40-42(30-17-21-32(54-6)22-18-30)58-36-14-10-8-12-34(36)48(44(40)52)28-26-46(3)4/h7-22,39-42H,23-28H2,1-6H3/t39-,40?,41+,42?/m0/s1.
What are the key properties of 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate?
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate has a molecular weight of 827.04 g/mol, XLogP of 6.49, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate is sourced from PubChem (CID 22844476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).