2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid

C25H37NO3 — CID 11531417

IUPAC2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESCCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)CCCC1)C(=O)O
InChIInChI=1S/C25H37NO3/c1-2-10-21(23(27)28)18-25(15-8-9-16-25)24(29)26-22-14-7-6-13-20(22)17-19-11-4-3-5-12-19/h3-5,11-12,20-22H,2,6-10,13-18H2,1H3,(H,26,29)(H,27,28)/t20-,21?,22-/m1/s1
InChIKeyWSDCIGACRZUZGK-NHXNGRAPSA-N
MW399.58 g/mol
LogP5.36
Rot. Bonds9

About 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid

2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid (PubChem CID 11531417) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid
PubChem CID11531417
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid
SMILESCCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)CCCC1)C(=O)O
InChIInChI=1S/C25H37NO3/c1-2-10-21(23(27)28)18-25(15-8-9-16-25)24(29)26-22-14-7-6-13-20(22)17-19-11-4-3-5-12-19/h3-5,11-12,20-22H,2,6-10,13-18H2,1H3,(H,26,29)(H,27,28)/t20-,21?,22-/m1/s1
InChIKeyWSDCIGACRZUZGK-NHXNGRAPSA-N
XLogP5.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The IUPAC name of 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid (CID 11531417) is 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The canonical SMILES for 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid is CCCC(CC1(C(=O)N[C@@H]2CCCC[C@@H]2Cc2ccccc2)CCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
The InChIKey is WSDCIGACRZUZGK-NHXNGRAPSA-N. The full InChI is InChI=1S/C25H37NO3/c1-2-10-21(23(27)28)18-25(15-8-9-16-25)24(29)26-22-14-7-6-13-20(22)17-19-11-4-3-5-12-19/h3-5,11-12,20-22H,2,6-10,13-18H2,1H3,(H,26,29)(H,27,28)/t20-,21?,22-/m1/s1.
What are the key properties of 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid?
2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid has a molecular weight of 399.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1R,2R)-2-benzylcyclohexyl]carbamoyl]cyclopentyl]methyl]pentanoic acid is sourced from PubChem (CID 11531417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).