1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C38H44N8O2 — CID 59044858

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3cc(C(=O)N(CCc4ccccc4)Cc4cccnc4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C38H44N8O2/c1-38(2,3)30-16-13-28(14-17-30)35-44-31-23-29(15-18-32(31)46(35)33(34(39)47)12-8-21-43-37(40)41)36(48)45(25-27-11-7-20-42-24-27)22-19-26-9-5-4-6-10-26/h4-7,9-11,13-18,20,23-24,33H,8,12,19,21-22,25H2,1-3H3,(H2,39,47)(H4,40,41,43)/t33-/m0/s1
InChIKeyWBSQIIDWSYNULX-XIFFEERXSA-N
MW644.82 g/mol
LogP5.36
Rot. Bonds13

About 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 59044858) has the molecular formula C38H44N8O2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
PubChem CID59044858
Molecular FormulaC38H44N8O2
Molecular Weight644.82 g/mol
Exact Mass644.36
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2nc3cc(C(=O)N(CCc4ccccc4)Cc4cccnc4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)cc1
InChIInChI=1S/C38H44N8O2/c1-38(2,3)30-16-13-28(14-17-30)35-44-31-23-29(15-18-32(31)46(35)33(34(39)47)12-8-21-43-37(40)41)36(48)45(25-27-11-7-20-42-24-27)22-19-26-9-5-4-6-10-26/h4-7,9-11,13-18,20,23-24,33H,8,12,19,21-22,25H2,1-3H3,(H2,39,47)(H4,40,41,43)/t33-/m0/s1
InChIKeyWBSQIIDWSYNULX-XIFFEERXSA-N
XLogP5.36
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.36
H-Bond Donors ≤ 53
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-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of 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) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is CC(C)(C)c1ccc(-c2nc3cc(C(=O)N(CCc4ccccc4)Cc4cccnc4)ccc3n2[C@@H](CCCN=C(N)N)C(N)=O)cc1.
What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is WBSQIIDWSYNULX-XIFFEERXSA-N. The full InChI is InChI=1S/C38H44N8O2/c1-38(2,3)30-16-13-28(14-17-30)35-44-31-23-29(15-18-32(31)46(35)33(34(39)47)12-8-21-43-37(40)41)36(48)45(25-27-11-7-20-42-24-27)22-19-26-9-5-4-6-10-26/h4-7,9-11,13-18,20,23-24,33H,8,12,19,21-22,25H2,1-3H3,(H2,39,47)(H4,40,41,43)/t33-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 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-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59044858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).