2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid

C31H35BrN2O8S — CID 58821161

IUPAC2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCC(=O)NC(C(=O)O)c3cccc(O)c3O)cc2S(=O)(=O)C1
InChIInChI=1S/C31H35BrN2O8S/c1-3-5-14-31(4-2)18-34(20-10-7-6-8-11-20)23-15-22(32)25(16-26(23)43(40,41)19-31)42-17-27(36)33-28(30(38)39)21-12-9-13-24(35)29(21)37/h6-13,15-16,28,35,37H,3-5,14,17-19H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyOZWWMNQGDMTAGS-UHFFFAOYSA-N
MW675.60 g/mol
LogP5.69
Rot. Bonds11

About 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid

2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid (PubChem CID 58821161) has the molecular formula C31H35BrN2O8S and a molecular weight of 675.60 g/mol. Its IUPAC name is 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid
PubChem CID58821161
Molecular FormulaC31H35BrN2O8S
Molecular Weight675.60 g/mol
Exact Mass674.13
IUPAC Name2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCC(=O)NC(C(=O)O)c3cccc(O)c3O)cc2S(=O)(=O)C1
InChIInChI=1S/C31H35BrN2O8S/c1-3-5-14-31(4-2)18-34(20-10-7-6-8-11-20)23-15-22(32)25(16-26(23)43(40,41)19-31)42-17-27(36)33-28(30(38)39)21-12-9-13-24(35)29(21)37/h6-13,15-16,28,35,37H,3-5,14,17-19H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyOZWWMNQGDMTAGS-UHFFFAOYSA-N
XLogP5.69
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.60
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid (CID 58821161) is 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid is CCCCC1(CC)CN(c2ccccc2)c2cc(Br)c(OCC(=O)NC(C(=O)O)c3cccc(O)c3O)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid?
The InChIKey is OZWWMNQGDMTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN2O8S/c1-3-5-14-31(4-2)18-34(20-10-7-6-8-11-20)23-15-22(32)25(16-26(23)43(40,41)19-31)42-17-27(36)33-28(30(38)39)21-12-9-13-24(35)29(21)37/h6-13,15-16,28,35,37H,3-5,14,17-19H2,1-2H3,(H,33,36)(H,38,39).
What are the key properties of 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid?
2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid has a molecular weight of 675.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 58821161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).