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

C32H41F3N2O10S — CID 67466464

IUPAC3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N2O8S.C2HF3O2/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20;3-2(4,5)1(6)7/h7-11,15,18,22,29,32H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37);(H,6,7)/t29-,30-;/m1./s1
InChIKeyRYSBRYKVZQBXAV-GAQUOPITSA-N
MW702.74 g/mol
LogP4.50
Rot. Bonds14

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

3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 67466464) has the molecular formula C32H41F3N2O10S and a molecular weight of 702.74 g/mol. Its IUPAC name is 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID67466464
Molecular FormulaC32H41F3N2O10S
Molecular Weight702.74 g/mol
Exact Mass702.24
IUPAC Name3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H40N2O8S.C2HF3O2/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20;3-2(4,5)1(6)7/h7-11,15,18,22,29,32H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37);(H,6,7)/t29-,30-;/m1./s1
InChIKeyRYSBRYKVZQBXAV-GAQUOPITSA-N
XLogP4.50
TPSA196.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.74
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

3-[3-(3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)propanoylamino]pentanedioic acid
CID 123592485
3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
CID 123748578
[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
CID 78163614
2-[3-(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 77297130
(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
CID 71237628
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
CID 87409838
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335
azane;(2S)-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-hydroxypropanoic acid
CID 71734594
3-[(3,3-dibutyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl)methylamino]-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 89396407
2-[3-[(3R,5R)-3-butyl-3-ethyl-1,1-dihydroxy-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]propanoyl-(carboxymethyl)amino]acetic acid
CID 67465938
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 67466464) is 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RYSBRYKVZQBXAV-GAQUOPITSA-N. The full InChI is InChI=1S/C30H40N2O8S.C2HF3O2/c1-4-6-14-30(5-2)19-41(38,39)25-15-21(12-13-26(33)31-22(16-27(34)35)17-28(36)37)24(40-3)18-23(25)29(32-30)20-10-8-7-9-11-20;3-2(4,5)1(6)7/h7-11,15,18,22,29,32H,4-6,12-14,16-17,19H2,1-3H3,(H,31,33)(H,34,35)(H,36,37);(H,6,7)/t29-,30-;/m1./s1.
What are the key properties of 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid?
3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 702.74 g/mol, XLogP of 4.50, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]propanoylamino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67466464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).