3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid

C30H42N2O8S — CID 123592485

IUPAC3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid
SMILESCCCCC1(CC)CS(O)(O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C30H42N2O8S/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20/h7-11,15,18,22,29,32,38-39H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)
InChIKeyGQDIURYLDZGAOZ-UHFFFAOYSA-N
MW590.74 g/mol
LogP5.20
Rot. Bonds14

About 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid

3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid (PubChem CID 123592485) has the molecular formula C30H42N2O8S and a molecular weight of 590.74 g/mol. Its IUPAC name is 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid
PubChem CID123592485
Molecular FormulaC30H42N2O8S
Molecular Weight590.74 g/mol
Exact Mass590.27
IUPAC Name3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid
SMILESCCCCC1(CC)CS(O)(O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1
InChIInChI=1S/C30H42N2O8S/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20/h7-11,15,18,22,29,32,38-39H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)
InChIKeyGQDIURYLDZGAOZ-UHFFFAOYSA-N
XLogP5.20
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid?
The IUPAC name of 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid (CID 123592485) is 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid.
What is the SMILES notation for 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid?
The canonical SMILES for 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid is CCCCC1(CC)CS(O)(O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1.
What is the InChIKey of 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid?
The InChIKey is GQDIURYLDZGAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O8S/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20/h7-11,15,18,22,29,32,38-39H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid?
3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid has a molecular weight of 590.74 g/mol, XLogP of 5.20, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid is sourced from PubChem (CID 123592485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).