3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C32H30F3N5O6 — CID 22904956

IUPAC3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5O4.C2HF3O2/c31-30(32)33-17-8-7-9-21-14-15-25-24(19-21)29(39)34(18-16-27(37)38)20-26(36)35(25)28(22-10-3-1-4-11-22)23-12-5-2-6-13-23;3-2(4,5)1(6)7/h1-6,10-15,19,28H,8,16-18,20H2,(H,37,38)(H4,31,32,33);(H,6,7)
InChIKeyAFWFQKAPPVJAGG-UHFFFAOYSA-N
MW637.62 g/mol
LogP3.39
Rot. Bonds8

About 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904956) has the molecular formula C32H30F3N5O6 and a molecular weight of 637.62 g/mol. Its IUPAC name is 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904956
Molecular FormulaC32H30F3N5O6
Molecular Weight637.62 g/mol
Exact Mass637.21
IUPAC Name3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5O4.C2HF3O2/c31-30(32)33-17-8-7-9-21-14-15-25-24(19-21)29(39)34(18-16-27(37)38)20-26(36)35(25)28(22-10-3-1-4-11-22)23-12-5-2-6-13-23;3-2(4,5)1(6)7/h1-6,10-15,19,28H,8,16-18,20H2,(H,37,38)(H4,31,32,33);(H,6,7)
InChIKeyAFWFQKAPPVJAGG-UHFFFAOYSA-N
XLogP3.39
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.62
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
3-[7-(4-Carbamimidoyl-phenylethynyl)-1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-propionic acid
CID 9978549
(S)-3-[1-tert-Butyl-7-(4-carbamimidoyl-phenylethynyl)-2,5-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-butyric acid
CID 10527958
(R)-3-[7-(4-Carbamimidoyl-phenylethynyl)-1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-butyric acid
CID 10598109
(S)-3-[7-(4-Carbamimidoyl-phenylethynyl)-1-methyl-2,5-dioxo-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-butyric acid
CID 10716904
4-benzyl-7-(4-(trifluoromethyl)phenyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
CID 71183136
1-methyl-4-(2-carboxyethyl)-7-(5-guanidino-1-pentynyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione trifluoracetate
CID 9913854
3-[1-benzhydryl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 19417489
3-[7-[4-(diaminomethylideneamino)-3-methylbut-1-ynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 19417491
3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22904882
3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22904889
3-[7-(5-aminopentyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22904890

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904956) is 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC#Cc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AFWFQKAPPVJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4.C2HF3O2/c31-30(32)33-17-8-7-9-21-14-15-25-24(19-21)29(39)34(18-16-27(37)38)20-26(36)35(25)28(22-10-3-1-4-11-22)23-12-5-2-6-13-23;3-2(4,5)1(6)7/h1-6,10-15,19,28H,8,16-18,20H2,(H,37,38)(H4,31,32,33);(H,6,7).
What are the key properties of 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 637.62 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzhydryl-7-[4-(diaminomethylideneamino)but-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).