3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid

C25H35NO6S2 — CID 155025305

IUPAC3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(O)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H35NO6S2/c1-4-6-12-25(5-2)16-26(18-10-8-7-9-11-18)19-13-22(33-3)21(32-15-20(27)24(28)29)14-23(19)34(30,31)17-25/h7-11,13-14,20,27,30-31H,4-6,12,15-17H2,1-3H3,(H,28,29)
InChIKeyQCDJCJMEBDJBOR-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.08
Rot. Bonds10

About 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid

3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid (PubChem CID 155025305) has the molecular formula C25H35NO6S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
PubChem CID155025305
Molecular FormulaC25H35NO6S2
Molecular Weight509.69 g/mol
Exact Mass509.19
IUPAC Name3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(O)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H35NO6S2/c1-4-6-12-25(5-2)16-26(18-10-8-7-9-11-18)19-13-22(33-3)21(32-15-20(27)24(28)29)14-23(19)34(30,31)17-25/h7-11,13-14,20,27,30-31H,4-6,12,15-17H2,1-3H3,(H,28,29)
InChIKeyQCDJCJMEBDJBOR-UHFFFAOYSA-N
XLogP6.08
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid (CID 155025305) is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(O)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid?
The InChIKey is QCDJCJMEBDJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6S2/c1-4-6-12-25(5-2)16-26(18-10-8-7-9-11-18)19-13-22(33-3)21(32-15-20(27)24(28)29)14-23(19)34(30,31)17-25/h7-11,13-14,20,27,30-31H,4-6,12,15-17H2,1-3H3,(H,28,29).
What are the key properties of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid?
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid has a molecular weight of 509.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 155025305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).