2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid

C29H43NO6 — CID 67858011

IUPAC2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
SMILESCCOC(=O)[C@@H]1CCC[C@H](NC(=O)C2(CC(CCCCOCc3ccccc3)C(=O)O)CCCC2)C1
InChIInChI=1S/C29H43NO6/c1-2-36-27(33)23-14-10-15-25(19-23)30-28(34)29(16-7-8-17-29)20-24(26(31)32)13-6-9-18-35-21-22-11-4-3-5-12-22/h3-5,11-12,23-25H,2,6-10,13-21H2,1H3,(H,30,34)(H,31,32)/t23-,24?,25+/m1/s1
InChIKeyHLWPVEAYCPEUCC-PPCJQXESSA-N
MW501.66 g/mol
LogP5.26
Rot. Bonds14

About 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid

2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid (PubChem CID 67858011) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
PubChem CID67858011
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid
SMILESCCOC(=O)[C@@H]1CCC[C@H](NC(=O)C2(CC(CCCCOCc3ccccc3)C(=O)O)CCCC2)C1
InChIInChI=1S/C29H43NO6/c1-2-36-27(33)23-14-10-15-25(19-23)30-28(34)29(16-7-8-17-29)20-24(26(31)32)13-6-9-18-35-21-22-11-4-3-5-12-22/h3-5,11-12,23-25H,2,6-10,13-21H2,1H3,(H,30,34)(H,31,32)/t23-,24?,25+/m1/s1
InChIKeyHLWPVEAYCPEUCC-PPCJQXESSA-N
XLogP5.26
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid?
The IUPAC name of 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid (CID 67858011) is 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid is CCOC(=O)[C@@H]1CCC[C@H](NC(=O)C2(CC(CCCCOCc3ccccc3)C(=O)O)CCCC2)C1.
What is the InChIKey of 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid?
The InChIKey is HLWPVEAYCPEUCC-PPCJQXESSA-N. The full InChI is InChI=1S/C29H43NO6/c1-2-36-27(33)23-14-10-15-25(19-23)30-28(34)29(16-7-8-17-29)20-24(26(31)32)13-6-9-18-35-21-22-11-4-3-5-12-22/h3-5,11-12,23-25H,2,6-10,13-21H2,1H3,(H,30,34)(H,31,32)/t23-,24?,25+/m1/s1.
What are the key properties of 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid?
2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid has a molecular weight of 501.66 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1S,3R)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 67858011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).