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

C33H32ClN7O4 — CID 143663234

IUPAC1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccc(Cl)cc4)c2)n3[C@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C33H32ClN7O4/c1-44-24-14-10-23(11-15-24)39-32(43)21-7-16-28-27(19-21)40-31(41(28)29(30(35)42)6-3-17-38-33(36)37)20-4-2-5-26(18-20)45-25-12-8-22(34)9-13-25/h2,4-5,7-16,18-19,29H,3,6,17H2,1H3,(H2,35,42)(H,39,43)(H4,36,37,38)/t29-/m1/s1
InChIKeyMDNLDRXNZPTKHI-GDLZYMKVSA-N
MW626.12 g/mol
LogP5.49
Rot. Bonds12

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

1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 143663234) has the molecular formula C33H32ClN7O4 and a molecular weight of 626.12 g/mol. Its IUPAC name is 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
PubChem CID143663234
Molecular FormulaC33H32ClN7O4
Molecular Weight626.12 g/mol
Exact Mass625.22
IUPAC Name1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccc(Cl)cc4)c2)n3[C@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C33H32ClN7O4/c1-44-24-14-10-23(11-15-24)39-32(43)21-7-16-28-27(19-21)40-31(41(28)29(30(35)42)6-3-17-38-33(36)37)20-4-2-5-26(18-20)45-25-12-8-22(34)9-13-25/h2,4-5,7-16,18-19,29H,3,6,17H2,1H3,(H2,35,42)(H,39,43)(H4,36,37,38)/t29-/m1/s1
InChIKeyMDNLDRXNZPTKHI-GDLZYMKVSA-N
XLogP5.49
TPSA172.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.12
LogP ≤ 55.49
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-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
CID 89224501
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-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
CID 143663503
N-(4-chlorophenyl)-4-(3-methylphenoxy)benzamide
CID 16650944
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
3-chloro-4-fluoro-N-[4-[6-(3-methoxyphenyl)-2-pyridinyl]phenyl]benzamide
CID 46090601
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-4-methoxybenzamide
CID 5151529
4-(4-methoxyphenoxy)-N-(4-propan-2-ylphenyl)benzamide
CID 16651154
4-N-(4-chlorophenyl)-2-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109092859
benzamide;1-chloro-4-methoxybenzene;N-(4-methoxyphenyl)benzamide
CID 161282145

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide (CID 143663234) is 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2cccc(Oc4ccc(Cl)cc4)c2)n3[C@H](CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is MDNLDRXNZPTKHI-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H32ClN7O4/c1-44-24-14-10-23(11-15-24)39-32(43)21-7-16-28-27(19-21)40-31(41(28)29(30(35)42)6-3-17-38-33(36)37)20-4-2-5-26(18-20)45-25-12-8-22(34)9-13-25/h2,4-5,7-16,18-19,29H,3,6,17H2,1H3,(H2,35,42)(H,39,43)(H4,36,37,38)/t29-/m1/s1.
What are the key properties of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide?
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 626.12 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143663234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).