3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

C32H36F3N5O6 — CID 22904908

IUPAC3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O4.C2HF3O2/c31-30(32)33-15-6-2-1-3-7-21-11-13-26-25(18-21)29(39)34(16-14-28(37)38)20-27(36)35(26)19-22-10-12-23-8-4-5-9-24(23)17-22;3-2(4,5)1(6)7/h4-5,8-13,17-18H,1-3,6-7,14-16,19-20H2,(H,37,38)(H4,31,32,33);(H,6,7)
InChIKeyILVGNGWBJVYZKV-UHFFFAOYSA-N
MW643.66 g/mol
LogP4.31
Rot. Bonds12

About 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22904908) has the molecular formula C32H36F3N5O6 and a molecular weight of 643.66 g/mol. Its IUPAC name is 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22904908
Molecular FormulaC32H36F3N5O6
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Name3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O4.C2HF3O2/c31-30(32)33-15-6-2-1-3-7-21-11-13-26-25(18-21)29(39)34(16-14-28(37)38)20-27(36)35(26)19-22-10-12-23-8-4-5-9-24(23)17-22;3-2(4,5)1(6)7/h4-5,8-13,17-18H,1-3,6-7,14-16,19-20H2,(H,37,38)(H4,31,32,33);(H,6,7)
InChIKeyILVGNGWBJVYZKV-UHFFFAOYSA-N
XLogP4.31
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.66
LogP ≤ 54.31
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'}

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Related Compounds

N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
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
N-[2-[[1-(tert-butylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-2-(naphthalen-2-ylmethylamino)-5-(trifluoromethyl)benzamide
CID 22268770
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
3-[7-[2-[4-(aminomethyl)phenyl]ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22904917
3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22904921
3-[7-(6-aminohexyl)-2,5-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 22904922

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 22904908) is 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ILVGNGWBJVYZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.C2HF3O2/c31-30(32)33-15-6-2-1-3-7-21-11-13-26-25(18-21)29(39)34(16-14-28(37)38)20-27(36)35(26)19-22-10-12-23-8-4-5-9-24(23)17-22;3-2(4,5)1(6)7/h4-5,8-13,17-18H,1-3,6-7,14-16,19-20H2,(H,37,38)(H4,31,32,33);(H,6,7).
What are the key properties of 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 643.66 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-(diaminomethylideneamino)hexyl]-1-(naphthalen-2-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22904908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).