4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid

C27H39NO6 — CID 19775811

IUPAC4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCCOCCC(CC1(C(=O)NC2CCC(C(=O)OCc3ccccc3)CC2)CCCC1)C(=O)O
InChIInChI=1S/C27H39NO6/c1-2-33-17-14-22(24(29)30)18-27(15-6-7-16-27)26(32)28-23-12-10-21(11-13-23)25(31)34-19-20-8-4-3-5-9-20/h3-5,8-9,21-23H,2,6-7,10-19H2,1H3,(H,28,32)(H,29,30)
InChIKeyYLQHXJXBFSRKOS-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.48
Rot. Bonds12

About 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid

4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid (PubChem CID 19775811) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid
PubChem CID19775811
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCCOCCC(CC1(C(=O)NC2CCC(C(=O)OCc3ccccc3)CC2)CCCC1)C(=O)O
InChIInChI=1S/C27H39NO6/c1-2-33-17-14-22(24(29)30)18-27(15-6-7-16-27)26(32)28-23-12-10-21(11-13-23)25(31)34-19-20-8-4-3-5-9-20/h3-5,8-9,21-23H,2,6-7,10-19H2,1H3,(H,28,32)(H,29,30)
InChIKeyYLQHXJXBFSRKOS-UHFFFAOYSA-N
XLogP4.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.48
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 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid?
The IUPAC name of 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid (CID 19775811) is 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid.
What is the SMILES notation for 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid?
The canonical SMILES for 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid is CCOCCC(CC1(C(=O)NC2CCC(C(=O)OCc3ccccc3)CC2)CCCC1)C(=O)O.
What is the InChIKey of 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid?
The InChIKey is YLQHXJXBFSRKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO6/c1-2-33-17-14-22(24(29)30)18-27(15-6-7-16-27)26(32)28-23-12-10-21(11-13-23)25(31)34-19-20-8-4-3-5-9-20/h3-5,8-9,21-23H,2,6-7,10-19H2,1H3,(H,28,32)(H,29,30).
What are the key properties of 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid?
4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid has a molecular weight of 473.61 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[[1-[(4-phenylmethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]butanoic acid is sourced from PubChem (CID 19775811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).