1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

C33H34N8O3 — CID 143663477

IUPAC1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
SMILESCC(CN=C(N)N)c1cc(C(=O)NCCc2ccccn2)cc2nc(-c3cccc(Oc4ccccc4)c3)n(CC(N)=O)c12
InChIInChI=1S/C33H34N8O3/c1-21(19-39-33(35)36)27-17-23(32(43)38-15-13-24-9-5-6-14-37-24)18-28-30(27)41(20-29(34)42)31(40-28)22-8-7-12-26(16-22)44-25-10-3-2-4-11-25/h2-12,14,16-18,21H,13,15,19-20H2,1H3,(H2,34,42)(H,38,43)(H4,35,36,39)
InChIKeyJWQFNFIFOJBQMY-UHFFFAOYSA-N
MW590.69 g/mol
LogP3.73
Rot. Bonds12

About 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (PubChem CID 143663477) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
PubChem CID143663477
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
SMILESCC(CN=C(N)N)c1cc(C(=O)NCCc2ccccn2)cc2nc(-c3cccc(Oc4ccccc4)c3)n(CC(N)=O)c12
InChIInChI=1S/C33H34N8O3/c1-21(19-39-33(35)36)27-17-23(32(43)38-15-13-24-9-5-6-14-37-24)18-28-30(27)41(20-29(34)42)31(40-28)22-8-7-12-26(16-22)44-25-10-3-2-4-11-25/h2-12,14,16-18,21H,13,15,19-20H2,1H3,(H2,34,42)(H,38,43)(H4,35,36,39)
InChIKeyJWQFNFIFOJBQMY-UHFFFAOYSA-N
XLogP3.73
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59819649
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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (CID 143663477) is 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is CC(CN=C(N)N)c1cc(C(=O)NCCc2ccccn2)cc2nc(-c3cccc(Oc4ccccc4)c3)n(CC(N)=O)c12.
What is the InChIKey of 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is JWQFNFIFOJBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-21(19-39-33(35)36)27-17-23(32(43)38-15-13-24-9-5-6-14-37-24)18-28-30(27)41(20-29(34)42)31(40-28)22-8-7-12-26(16-22)44-25-10-3-2-4-11-25/h2-12,14,16-18,21H,13,15,19-20H2,1H3,(H2,34,42)(H,38,43)(H4,35,36,39).
What are the key properties of 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?
1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-7-[1-(diaminomethylideneamino)propan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 143663477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).