3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid

C32H34F3N3O6 — CID 22905031

IUPAC3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(CC(=O)O)N1C(=O)c2cc(CCCCCN)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c1-21(19-27(34)35)32-28(23-12-6-2-7-13-23)30(37)33(24-14-8-3-9-15-24)26-17-16-22(11-5-4-10-18-31)20-25(26)29(32)36;3-2(4,5)1(6)7/h2-3,6-9,12-17,20-21,28H,4-5,10-11,18-19,31H2,1H3,(H,34,35);(H,6,7)
InChIKeyVAGNJXCYCCYOSY-UHFFFAOYSA-N
MW613.63 g/mol
LogP5.72
Rot. Bonds10

About 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905031) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905031
Molecular FormulaC32H34F3N3O6
Molecular Weight613.63 g/mol
Exact Mass613.24
IUPAC Name3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(CC(=O)O)N1C(=O)c2cc(CCCCCN)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c1-21(19-27(34)35)32-28(23-12-6-2-7-13-23)30(37)33(24-14-8-3-9-15-24)26-17-16-22(11-5-4-10-18-31)20-25(26)29(32)36;3-2(4,5)1(6)7/h2-3,6-9,12-17,20-21,28H,4-5,10-11,18-19,31H2,1H3,(H,34,35);(H,6,7)
InChIKeyVAGNJXCYCCYOSY-UHFFFAOYSA-N
XLogP5.72
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-[(2S)-1-oxo-1-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]propan-2-yl]propanamide;tris(2,2,2-trifluoroacetic acid)
CID 155554567
(4aR)-3-benzoyl-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142422
2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10232019
{7-[Methyl-(3-piperidin-4-yl-propyl)-carbamoyl]-3-oxo-4-phenethyl-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 44363126
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-2-(benzylamino)-5-(trifluoromethyl)benzamide
CID 44442587
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-2-(cyclohexanecarboxamido)-5-(trifluoromethyl)benzamide
CID 44442591
4-fluoro-N-[(2R)-3-(2-fluorophenyl)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]-2-(trifluoromethyl)benzamide
CID 57779793
3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3-fluoro-4-methylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529401
3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(4-propan-2-ylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529426
3-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-propylphenyl)benzamide;2,2,2-trifluoroacetic acid
CID 44529432
N-(4-tert-butylphenyl)-3-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529438
N-(4-tert-butylphenyl)-3-[[4-[(3-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529446

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 22905031) is 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is CC(CC(=O)O)N1C(=O)c2cc(CCCCCN)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VAGNJXCYCCYOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.C2HF3O2/c1-21(19-27(34)35)32-28(23-12-6-2-7-13-23)30(37)33(24-14-8-3-9-15-24)26-17-16-22(11-5-4-10-18-31)20-25(26)29(32)36;3-2(4,5)1(6)7/h2-3,6-9,12-17,20-21,28H,4-5,10-11,18-19,31H2,1H3,(H,34,35);(H,6,7).
What are the key properties of 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 613.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-aminopentyl)-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).