1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide

C33H33N7O4 — CID 89224501

IUPAC1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3C(CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C33H33N7O4/c1-43-24-15-13-23(14-16-24)38-32(42)22-12-17-28-27(20-22)39-31(40(28)29(30(34)41)11-6-18-37-33(35)36)21-7-5-10-26(19-21)44-25-8-3-2-4-9-25/h2-5,7-10,12-17,19-20,29H,6,11,18H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)
InChIKeyVYMPYDJQKTVXPX-UHFFFAOYSA-N
MW591.67 g/mol
LogP4.84
Rot. Bonds12

About 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 89224501) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
PubChem CID89224501
Molecular FormulaC33H33N7O4
Molecular Weight591.67 g/mol
Exact Mass591.26
IUPAC Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3C(CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C33H33N7O4/c1-43-24-15-13-23(14-16-24)38-32(42)22-12-17-28-27(20-22)39-31(40(28)29(30(34)41)11-6-18-37-33(35)36)21-7-5-10-26(19-21)44-25-8-3-2-4-9-25/h2-5,7-10,12-17,19-20,29H,6,11,18H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)
InChIKeyVYMPYDJQKTVXPX-UHFFFAOYSA-N
XLogP4.84
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 143663234
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
CID 69228252
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide
CID 59819688
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
CID 89224505
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 25025451
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
CID 143663503
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
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
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide (CID 89224501) is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccccc4)c2)n3C(CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is VYMPYDJQKTVXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-43-24-15-13-23(14-16-24)38-32(42)22-12-17-28-27(20-22)39-31(40(28)29(30(34)41)11-6-18-37-33(35)36)21-7-5-10-26(19-21)44-25-8-3-2-4-9-25/h2-5,7-10,12-17,19-20,29H,6,11,18H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37).
What are the key properties of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 89224501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).