2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C34H35FN8O3 — CID 5276202

IUPAC2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)c1ccc2c(c1)nc(-c1cc3ncc(-c4ccccc4)nc3cc1F)n2C1CCCCC1)C(=O)O
InChIInChI=1S/C34H35FN8O3/c35-24-18-27-26(39-19-29(40-27)20-8-3-1-4-9-20)17-23(24)31-41-28-16-21(13-14-30(28)43(31)22-10-5-2-6-11-22)32(44)42-25(33(45)46)12-7-15-38-34(36)37/h1,3-4,8-9,13-14,16-19,22,25H,2,5-7,10-12,15H2,(H,42,44)(H,45,46)(H4,36,37,38)
InChIKeyKLBDVCVSZLUYGN-UHFFFAOYSA-N
MW622.71 g/mol
LogP5.19
Rot. Bonds10

About 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 5276202) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID5276202
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)c1ccc2c(c1)nc(-c1cc3ncc(-c4ccccc4)nc3cc1F)n2C1CCCCC1)C(=O)O
InChIInChI=1S/C34H35FN8O3/c35-24-18-27-26(39-19-29(40-27)20-8-3-1-4-9-20)17-23(24)31-41-28-16-21(13-14-30(28)43(31)22-10-5-2-6-11-22)32(44)42-25(33(45)46)12-7-15-38-34(36)37/h1,3-4,8-9,13-14,16-19,22,25H,2,5-7,10-12,15H2,(H,42,44)(H,45,46)(H4,36,37,38)
InChIKeyKLBDVCVSZLUYGN-UHFFFAOYSA-N
XLogP5.19
TPSA174.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 5276202) is 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)c1ccc2c(c1)nc(-c1cc3ncc(-c4ccccc4)nc3cc1F)n2C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is KLBDVCVSZLUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c35-24-18-27-26(39-19-29(40-27)20-8-3-1-4-9-20)17-23(24)31-41-28-16-21(13-14-30(28)43(31)22-10-5-2-6-11-22)32(44)42-25(33(45)46)12-7-15-38-34(36)37/h1,3-4,8-9,13-14,16-19,22,25H,2,5-7,10-12,15H2,(H,42,44)(H,45,46)(H4,36,37,38).
What are the key properties of 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 622.71 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 5276202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).