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

C27H38N2O6S — CID 67465879

IUPAC(2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C(=O)O)[C@@H](C)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H38N2O6S/c1-5-7-13-27(6-2)17-36(33,34)23-14-20(16-28-24(18(3)30)26(31)32)22(35-4)15-21(23)25(29-27)19-11-9-8-10-12-19/h8-12,14-15,18,24-25,28-30H,5-7,13,16-17H2,1-4H3,(H,31,32)/t18-,24+,25-,27-/m1/s1
InChIKeyOVWKWEYMUOUHFR-RSYUDSDASA-N
MW518.68 g/mol
LogP3.42
Rot. Bonds11

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

(2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 67465879) has the molecular formula C27H38N2O6S and a molecular weight of 518.68 g/mol. Its IUPAC name is (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid
PubChem CID67465879
Molecular FormulaC27H38N2O6S
Molecular Weight518.68 g/mol
Exact Mass518.25
IUPAC Name(2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C(=O)O)[C@@H](C)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C27H38N2O6S/c1-5-7-13-27(6-2)17-36(33,34)23-14-20(16-28-24(18(3)30)26(31)32)22(35-4)15-21(23)25(29-27)19-11-9-8-10-12-19/h8-12,14-15,18,24-25,28-30H,5-7,13,16-17H2,1-4H3,(H,31,32)/t18-,24+,25-,27-/m1/s1
InChIKeyOVWKWEYMUOUHFR-RSYUDSDASA-N
XLogP3.42
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid (CID 67465879) is (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@H](C(=O)O)[C@@H](C)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is OVWKWEYMUOUHFR-RSYUDSDASA-N. The full InChI is InChI=1S/C27H38N2O6S/c1-5-7-13-27(6-2)17-36(33,34)23-14-20(16-28-24(18(3)30)26(31)32)22(35-4)15-21(23)25(29-27)19-11-9-8-10-12-19/h8-12,14-15,18,24-25,28-30H,5-7,13,16-17H2,1-4H3,(H,31,32)/t18-,24+,25-,27-/m1/s1.
What are the key properties of (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 518.68 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 67465879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).