3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid

C28H36N2O8S — CID 67465816

IUPAC3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(36,37)23-16-20(27(35)29-19(13-24(31)32)14-25(33)34)22(38-3)15-21(23)26(30-28)18-10-8-7-9-11-18/h7-11,15-16,19,26,30H,4-6,12-14,17H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)/t26-,28-/m1/s1
InChIKeyJZUYZUVJGTTXPA-IXCJQBJRSA-N
MW560.67 g/mol
LogP3.55
Rot. Bonds12

About 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid (PubChem CID 67465816) has the molecular formula C28H36N2O8S and a molecular weight of 560.67 g/mol. Its IUPAC name is 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid
PubChem CID67465816
Molecular FormulaC28H36N2O8S
Molecular Weight560.67 g/mol
Exact Mass560.22
IUPAC Name3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(36,37)23-16-20(27(35)29-19(13-24(31)32)14-25(33)34)22(38-3)15-21(23)26(30-28)18-10-8-7-9-11-18/h7-11,15-16,19,26,30H,4-6,12-14,17H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)/t26-,28-/m1/s1
InChIKeyJZUYZUVJGTTXPA-IXCJQBJRSA-N
XLogP3.55
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid?
The IUPAC name of 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid (CID 67465816) is 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid?
The InChIKey is JZUYZUVJGTTXPA-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(36,37)23-16-20(27(35)29-19(13-24(31)32)14-25(33)34)22(38-3)15-21(23)26(30-28)18-10-8-7-9-11-18/h7-11,15-16,19,26,30H,4-6,12-14,17H2,1-3H3,(H,29,35)(H,31,32)(H,33,34)/t26-,28-/m1/s1.
What are the key properties of 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid?
3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid has a molecular weight of 560.67 g/mol, XLogP of 3.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67465816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).