3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C39H40F3N5O6 — CID 22905013

IUPAC3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)C(c1ccccc1)C(=O)N2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H39N5O4.C2HF3O2/c38-37(39)40-22-12-4-7-13-26-20-21-31-30(23-26)35(45)42(32(24-33(43)44)28-16-8-2-9-17-28)34(29-18-10-3-11-19-29)36(46)41(31)25-27-14-5-1-6-15-27;3-2(4,5)1(6)7/h1-3,5-6,8-11,14-21,23,32,34H,4,7,12-13,22,24-25H2,(H,43,44)(H4,38,39,40);(H,6,7)
InChIKeyINDXIMDTGDMMQJ-UHFFFAOYSA-N
MW731.77 g/mol
LogP6.25
Rot. Bonds13

About 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22905013) has the molecular formula C39H40F3N5O6 and a molecular weight of 731.77 g/mol. Its IUPAC name is 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22905013
Molecular FormulaC39H40F3N5O6
Molecular Weight731.77 g/mol
Exact Mass731.29
IUPAC Name3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=NCCCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)C(c1ccccc1)C(=O)N2Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H39N5O4.C2HF3O2/c38-37(39)40-22-12-4-7-13-26-20-21-31-30(23-26)35(45)42(32(24-33(43)44)28-16-8-2-9-17-28)34(29-18-10-3-11-19-29)36(46)41(31)25-27-14-5-1-6-15-27;3-2(4,5)1(6)7/h1-3,5-6,8-11,14-21,23,32,34H,4,7,12-13,22,24-25H2,(H,43,44)(H4,38,39,40);(H,6,7)
InChIKeyINDXIMDTGDMMQJ-UHFFFAOYSA-N
XLogP6.25
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 56.25
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

(2S)-2-[(3S)-7-iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 44390693
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
2-[[2-[(4-Tert-butylbenzoyl)amino]-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 21921883
2-[2,5-Dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046809
2-[7-Iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid
CID 22046811
2-[7-Iodo-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
CID 22046822
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-(5-aminopentyl)-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 22904895
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 22905013) is 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccccc1)C(c1ccccc1)C(=O)N2Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is INDXIMDTGDMMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O4.C2HF3O2/c38-37(39)40-22-12-4-7-13-26-20-21-31-30(23-26)35(45)42(32(24-33(43)44)28-16-8-2-9-17-28)34(29-18-10-3-11-19-29)36(46)41(31)25-27-14-5-1-6-15-27;3-2(4,5)1(6)7/h1-3,5-6,8-11,14-21,23,32,34H,4,7,12-13,22,24-25H2,(H,43,44)(H4,38,39,40);(H,6,7).
What are the key properties of 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 731.77 g/mol, XLogP of 6.25, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzyl-7-[5-(diaminomethylideneamino)pentyl]-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22905013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).