1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

C33H32Cl2N8O3 — CID 59819649

About 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (PubChem CID 59819649) has the molecular formula C33H32Cl2N8O3 and a molecular weight of 659.58 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
• PubChem CID: 59819649
• Molecular Formula: C33H32Cl2N8O3
• Molecular Weight: 659.58 g/mol
• Exact Mass: 658.20
• IUPAC Name: 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide
• SMILES: NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21
• InChI: InChI=1S/C33H32Cl2N8O3/c34-22-17-23(35)19-26(18-22)46-25-7-3-5-20(15-25)31-42-27-16-21(32(45)40-14-11-24-6-1-2-12-39-24)9-10-28(27)43(31)29(30(36)44)8-4-13-41-33(37)38/h1-3,5-7,9-10,12,15-19,29H,4,8,11,13-14H2,(H2,36,44)(H,40,45)(H4,37,38,41)/t29-/m0/s1
• InChIKey: DCAHJERRFBSOFM-LJAQVGFWSA-N
• XLogP: 5.25
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide (CID 59819649) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is NC(=O)[C@H](CCCN=C(N)N)n1c(-c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21.

What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?

The InChIKey is DCAHJERRFBSOFM-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32Cl2N8O3/c34-22-17-23(35)19-26(18-22)46-25-7-3-5-20(15-25)31-42-27-16-21(32(45)40-14-11-24-6-1-2-12-39-24)9-10-28(27)43(31)29(30(36)44)8-4-13-41-33(37)38/h1-3,5-7,9-10,12,15-19,29H,4,8,11,13-14H2,(H2,36,44)(H,40,45)(H4,37,38,41)/t29-/m0/s1.

What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide?

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 659.58 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(3,5-dichlorophenoxy)phenyl]-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59819649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).