1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide

C31H30N4O4 — CID 3012652

IUPAC1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(-c2ccoc2)cc1
InChIInChI=1S/C31H30N4O4/c1-20(30(36)33-25-10-7-21(8-11-25)23-13-15-38-18-23)32-31(37)22-9-12-28-27(17-22)34-29(24-14-16-39-19-24)35(28)26-5-3-2-4-6-26/h7-20,26H,2-6H2,1H3,(H,32,37)(H,33,36)/t20-/m1/s1
InChIKeyULJLBSXOWZJERE-HXUWFJFHSA-N
MW522.61 g/mol
LogP6.82
Rot. Bonds7

About 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide

1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide (PubChem CID 3012652) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
PubChem CID3012652
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(-c2ccoc2)cc1
InChIInChI=1S/C31H30N4O4/c1-20(30(36)33-25-10-7-21(8-11-25)23-13-15-38-18-23)32-31(37)22-9-12-28-27(17-22)34-29(24-14-16-39-19-24)35(28)26-5-3-2-4-6-26/h7-20,26H,2-6H2,1H3,(H,32,37)(H,33,36)/t20-/m1/s1
InChIKeyULJLBSXOWZJERE-HXUWFJFHSA-N
XLogP6.82
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide (CID 3012652) is 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(-c2ccoc2)cc1.
What is the InChIKey of 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
The InChIKey is ULJLBSXOWZJERE-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-20(30(36)33-25-10-7-21(8-11-25)23-13-15-38-18-23)32-31(37)22-9-12-28-27(17-22)34-29(24-14-16-39-19-24)35(28)26-5-3-2-4-6-26/h7-20,26H,2-6H2,1H3,(H,32,37)(H,33,36)/t20-/m1/s1.
What are the key properties of 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide?
1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(furan-3-yl)-N-[(2R)-1-[4-(furan-3-yl)anilino]-1-oxopropan-2-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 3012652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).