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

C30H35N7O3 — CID 25026048

IUPAC1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H35N7O3/c1-2-3-16-34-29(39)21-14-15-25-24(19-21)36-28(37(25)26(27(31)38)13-8-17-35-30(32)33)20-9-7-12-23(18-20)40-22-10-5-4-6-11-22/h4-7,9-12,14-15,18-19,26H,2-3,8,13,16-17H2,1H3,(H2,31,38)(H,34,39)(H4,32,33,35)/t26-/m0/s1
InChIKeyTZWMNSNPDWLTGZ-SANMLTNESA-N
MW541.66 g/mol
LogP4.11
Rot. Bonds13

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

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 25026048) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
PubChem CID25026048
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H35N7O3/c1-2-3-16-34-29(39)21-14-15-25-24(19-21)36-28(37(25)26(27(31)38)13-8-17-35-30(32)33)20-9-7-12-23(18-20)40-22-10-5-4-6-11-22/h4-7,9-12,14-15,18-19,26H,2-3,8,13,16-17H2,1H3,(H2,31,38)(H,34,39)(H4,32,33,35)/t26-/m0/s1
InChIKeyTZWMNSNPDWLTGZ-SANMLTNESA-N
XLogP4.11
TPSA163.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.11
H-Bond Donors ≤ 54
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]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide (CID 25026048) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide is CCCCNC(=O)c1ccc2c(c1)nc(-c1cccc(Oc3ccccc3)c1)n2[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is TZWMNSNPDWLTGZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H35N7O3/c1-2-3-16-34-29(39)21-14-15-25-24(19-21)36-28(37(25)26(27(31)38)13-8-17-35-30(32)33)20-9-7-12-23(18-20)40-22-10-5-4-6-11-22/h4-7,9-12,14-15,18-19,26H,2-3,8,13,16-17H2,1H3,(H2,31,38)(H,34,39)(H4,32,33,35)/t26-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 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]-N-butyl-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 25026048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).