1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C34H31ClF3N7O3 — CID 59819639

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H31ClF3N7O3/c35-24-10-12-25(13-11-24)48-26-7-2-5-21(17-26)31-44-27-18-22(32(47)43-19-20-4-1-6-23(16-20)34(36,37)38)9-14-28(27)45(31)29(30(39)46)8-3-15-42-33(40)41/h1-2,4-7,9-14,16-18,29H,3,8,15,19H2,(H2,39,46)(H,43,47)(H4,40,41,42)/t29-/m0/s1
InChIKeyQDZATOFMXOAIGV-LJAQVGFWSA-N
MW678.12 g/mol
LogP6.18
Rot. Bonds12

About 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 59819639) has the molecular formula C34H31ClF3N7O3 and a molecular weight of 678.12 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID59819639
Molecular FormulaC34H31ClF3N7O3
Molecular Weight678.12 g/mol
Exact Mass677.21
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H31ClF3N7O3/c35-24-10-12-25(13-11-24)48-26-7-2-5-21(17-26)31-44-27-18-22(32(47)43-19-20-4-1-6-23(16-20)34(36,37)38)9-14-28(27)45(31)29(30(39)46)8-3-15-42-33(40)41/h1-2,4-7,9-14,16-18,29H,3,8,15,19H2,(H2,39,46)(H,43,47)(H4,40,41,42)/t29-/m0/s1
InChIKeyQDZATOFMXOAIGV-LJAQVGFWSA-N
XLogP6.18
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.12
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 59819639) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QDZATOFMXOAIGV-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H31ClF3N7O3/c35-24-10-12-25(13-11-24)48-26-7-2-5-21(17-26)31-44-27-18-22(32(47)43-19-20-4-1-6-23(16-20)34(36,37)38)9-14-28(27)45(31)29(30(39)46)8-3-15-42-33(40)41/h1-2,4-7,9-14,16-18,29H,3,8,15,19H2,(H2,39,46)(H,43,47)(H4,40,41,42)/t29-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 678.12 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 59819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).