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

C27H36N2O7S — CID 71237740

IUPAC(2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](CC(=O)O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H36N2O7S/c1-4-6-12-27(5-2)17-37(34,35)23-13-19(16-28-21(26(32)33)15-24(30)31)22(36-3)14-20(23)25(29-27)18-10-8-7-9-11-18/h7-11,13-14,21,25,28-29H,4-6,12,15-17H2,1-3H3,(H,30,31)(H,32,33)/t21-,25-,27-/m1/s1
InChIKeyXMAQTKVJNKAOMZ-FZBZCGEPSA-N
MW532.66 g/mol
LogP3.52
Rot. Bonds12

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

(2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid (PubChem CID 71237740) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid
PubChem CID71237740
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Name(2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](CC(=O)O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H36N2O7S/c1-4-6-12-27(5-2)17-37(34,35)23-13-19(16-28-21(26(32)33)15-24(30)31)22(36-3)14-20(23)25(29-27)18-10-8-7-9-11-18/h7-11,13-14,21,25,28-29H,4-6,12,15-17H2,1-3H3,(H,30,31)(H,32,33)/t21-,25-,27-/m1/s1
InChIKeyXMAQTKVJNKAOMZ-FZBZCGEPSA-N
XLogP3.52
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid?
The IUPAC name of (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid (CID 71237740) is (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](CC(=O)O)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid?
The InChIKey is XMAQTKVJNKAOMZ-FZBZCGEPSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-4-6-12-27(5-2)17-37(34,35)23-13-19(16-28-21(26(32)33)15-24(30)31)22(36-3)14-20(23)25(29-27)18-10-8-7-9-11-18/h7-11,13-14,21,25,28-29H,4-6,12,15-17H2,1-3H3,(H,30,31)(H,32,33)/t21-,25-,27-/m1/s1.
What are the key properties of (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid?
(2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid has a molecular weight of 532.66 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]butanedioic acid is sourced from PubChem (CID 71237740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).