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

C29H38N2O8S — CID 67465944

IUPAC2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C29H38N2O8S/c1-4-6-14-29(5-2)19-40(37,38)24-15-21(12-13-25(32)31(17-26(33)34)18-27(35)36)23(39-3)16-22(24)28(30-29)20-10-8-7-9-11-20/h7-11,15-16,28,30H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
InChIKeyHAAASQBXABIHAU-FQLXRVMXSA-N
MW574.70 g/mol
LogP3.43
Rot. Bonds13

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

2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid (PubChem CID 67465944) has the molecular formula C29H38N2O8S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
PubChem CID67465944
Molecular FormulaC29H38N2O8S
Molecular Weight574.70 g/mol
Exact Mass574.23
IUPAC Name2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C29H38N2O8S/c1-4-6-14-29(5-2)19-40(37,38)24-15-21(12-13-25(32)31(17-26(33)34)18-27(35)36)23(39-3)16-22(24)28(30-29)20-10-8-7-9-11-20/h7-11,15-16,28,30H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1
InChIKeyHAAASQBXABIHAU-FQLXRVMXSA-N
XLogP3.43
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid (CID 67465944) is 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?
The InChIKey is HAAASQBXABIHAU-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H38N2O8S/c1-4-6-14-29(5-2)19-40(37,38)24-15-21(12-13-25(32)31(17-26(33)34)18-27(35)36)23(39-3)16-22(24)28(30-29)20-10-8-7-9-11-20/h7-11,15-16,28,30H,4-6,12-14,17-19H2,1-3H3,(H,33,34)(H,35,36)/t28-,29-/m1/s1.
What are the key properties of 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid?
2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 574.70 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 67465944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).