2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid

C29H30N4O5 — CID 3012628

IUPAC2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid
SMILESCC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C29H30N4O5/c1-18(28(36)31-22-10-7-19(8-11-22)15-26(34)35)30-29(37)20-9-12-25-24(16-20)32-27(21-13-14-38-17-21)33(25)23-5-3-2-4-6-23/h7-14,16-18,23H,2-6,15H2,1H3,(H,30,37)(H,31,36)(H,34,35)
InChIKeyZUYRZWMQKAAKDO-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.19
Rot. Bonds8

About 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid

2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid (PubChem CID 3012628) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid
PubChem CID3012628
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Name2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid
SMILESCC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C29H30N4O5/c1-18(28(36)31-22-10-7-19(8-11-22)15-26(34)35)30-29(37)20-9-12-25-24(16-20)32-27(21-13-14-38-17-21)33(25)23-5-3-2-4-6-23/h7-14,16-18,23H,2-6,15H2,1H3,(H,30,37)(H,31,36)(H,34,35)
InChIKeyZUYRZWMQKAAKDO-UHFFFAOYSA-N
XLogP5.19
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid (CID 3012628) is 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid is CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid?
The InChIKey is ZUYRZWMQKAAKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-18(28(36)31-22-10-7-19(8-11-22)15-26(34)35)30-29(37)20-9-12-25-24(16-20)32-27(21-13-14-38-17-21)33(25)23-5-3-2-4-6-23/h7-14,16-18,23H,2-6,15H2,1H3,(H,30,37)(H,31,36)(H,34,35).
What are the key properties of 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid?
2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid has a molecular weight of 514.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid is sourced from PubChem (CID 3012628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).