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

C34H32F3N7O3 — CID 127024460

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H32F3N7O3/c35-34(36,37)24-9-4-7-21(17-24)20-42-32(46)23-14-15-28-27(19-23)43-31(44(28)29(30(38)45)13-6-16-41-33(39)40)22-8-5-12-26(18-22)47-25-10-2-1-3-11-25/h1-5,7-12,14-15,17-19,29H,6,13,16,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t29-/m0/s1
InChIKeyGSNUNSDCZPXTDL-LJAQVGFWSA-N
MW643.67 g/mol
LogP5.52
Rot. Bonds12

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

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 127024460) has the molecular formula C34H32F3N7O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID127024460
Molecular FormulaC34H32F3N7O3
Molecular Weight643.67 g/mol
Exact Mass643.25
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H32F3N7O3/c35-34(36,37)24-9-4-7-21(17-24)20-42-32(46)23-14-15-28-27(19-23)43-31(44(28)29(30(38)45)13-6-16-41-33(39)40)22-8-5-12-26(18-22)47-25-10-2-1-3-11-25/h1-5,7-12,14-15,17-19,29H,6,13,16,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t29-/m0/s1
InChIKeyGSNUNSDCZPXTDL-LJAQVGFWSA-N
XLogP5.52
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.52
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-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 127024460) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-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-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)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-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is GSNUNSDCZPXTDL-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c35-34(36,37)24-9-4-7-21(17-24)20-42-32(46)23-14-15-28-27(19-23)43-31(44(28)29(30(38)45)13-6-16-41-33(39)40)22-8-5-12-26(18-22)47-25-10-2-1-3-11-25/h1-5,7-12,14-15,17-19,29H,6,13,16,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t29-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 5.52, 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-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 127024460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).