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

C27H35NO7S — CID 67465851

IUPAC3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]pentanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H35NO7S/c1-4-6-12-27(5-2)17-36(33,34)23-16-20(19(13-24(29)30)14-25(31)32)22(35-3)15-21(23)26(28-27)18-10-8-7-9-11-18/h7-11,15-16,19,26,28H,4-6,12-14,17H2,1-3H3,(H,29,30)(H,31,32)/t26-,27-/m1/s1
InChIKeyIOQGDRFVVZHTBL-KAYWLYCHSA-N
MW517.64 g/mol
LogP4.53
Rot. Bonds11

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

3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]pentanedioic acid (PubChem CID 67465851) has the molecular formula C27H35NO7S and a molecular weight of 517.64 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-benzothiazepin-8-yl]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-benzothiazepin-8-yl]pentanedioic acid
PubChem CID67465851
Molecular FormulaC27H35NO7S
Molecular Weight517.64 g/mol
Exact Mass517.21
IUPAC Name3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]pentanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(C(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H35NO7S/c1-4-6-12-27(5-2)17-36(33,34)23-16-20(19(13-24(29)30)14-25(31)32)22(35-3)15-21(23)26(28-27)18-10-8-7-9-11-18/h7-11,15-16,19,26,28H,4-6,12-14,17H2,1-3H3,(H,29,30)(H,31,32)/t26-,27-/m1/s1
InChIKeyIOQGDRFVVZHTBL-KAYWLYCHSA-N
XLogP4.53
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]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-benzothiazepin-8-yl]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-benzothiazepin-8-yl]pentanedioic acid (CID 67465851) is 3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]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-benzothiazepin-8-yl]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-benzothiazepin-8-yl]pentanedioic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(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-benzothiazepin-8-yl]pentanedioic acid?
The InChIKey is IOQGDRFVVZHTBL-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H35NO7S/c1-4-6-12-27(5-2)17-36(33,34)23-16-20(19(13-24(29)30)14-25(31)32)22(35-3)15-21(23)26(28-27)18-10-8-7-9-11-18/h7-11,15-16,19,26,28H,4-6,12-14,17H2,1-3H3,(H,29,30)(H,31,32)/t26-,27-/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-benzothiazepin-8-yl]pentanedioic acid?
3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]pentanedioic acid has a molecular weight of 517.64 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-benzothiazepin-8-yl]pentanedioic acid is sourced from PubChem (CID 67465851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).