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

C34H32F3N7O3 — CID 59819620

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2ccccc2Oc2ccccc2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H32F3N7O3/c35-34(36,37)23-9-6-8-21(18-23)20-42-32(46)22-15-16-27-26(19-22)43-31(44(27)28(30(38)45)13-7-17-41-33(39)40)25-12-4-5-14-29(25)47-24-10-2-1-3-11-24/h1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t28-/m0/s1
InChIKeyCPIKIPYUDCMJDN-NDEPHWFRSA-N
MW643.67 g/mol
LogP5.52
Rot. Bonds12

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

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 59819620) 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-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID59819620
Molecular FormulaC34H32F3N7O3
Molecular Weight643.67 g/mol
Exact Mass643.25
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)n1c(-c2ccccc2Oc2ccccc2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C34H32F3N7O3/c35-34(36,37)23-9-6-8-21(18-23)20-42-32(46)22-15-16-27-26(19-22)43-31(44(27)28(30(38)45)13-7-17-41-33(39)40)25-12-4-5-14-29(25)47-24-10-2-1-3-11-24/h1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t28-/m0/s1
InChIKeyCPIKIPYUDCMJDN-NDEPHWFRSA-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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Related Compounds

1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 25025451
1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 143663393
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
CID 69228252
1-(2-amino-2-oxoethyl)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;ethane;2-propylguanidine
CID 143663437
1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine
CID 143663371
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 143663234
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 59044858
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
N-[[3-(cyanomethoxy)phenyl]methyl]-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 86955871
(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
CID 143663505
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
N-(2-hydroxyethyl)-2-(phenoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 134127039

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 59819620) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-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-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is NC(=O)[C@H](CCCN=C(N)N)n1c(-c2ccccc2Oc2ccccc2)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-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is CPIKIPYUDCMJDN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c35-34(36,37)23-9-6-8-21(18-23)20-42-32(46)22-15-16-27-26(19-22)43-31(44(27)28(30(38)45)13-7-17-41-33(39)40)25-12-4-5-14-29(25)47-24-10-2-1-3-11-24/h1-6,8-12,14-16,18-19,28H,7,13,17,20H2,(H2,38,45)(H,42,46)(H4,39,40,41)/t28-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-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-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 59819620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).