2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid

C22H37NO6 — CID 19775776

IUPAC2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid
SMILESCCOC(=O)C1CCCC(NC(=O)C2(CC(CCCCO)C(=O)O)CCCC2)C1
InChIInChI=1S/C22H37NO6/c1-2-29-20(27)16-9-7-10-18(14-16)23-21(28)22(11-4-5-12-22)15-17(19(25)26)8-3-6-13-24/h16-18,24H,2-15H2,1H3,(H,23,28)(H,25,26)
InChIKeyNYLVPLCCSAAIEZ-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.04
Rot. Bonds11

About 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid

2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid (PubChem CID 19775776) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid
PubChem CID19775776
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid
SMILESCCOC(=O)C1CCCC(NC(=O)C2(CC(CCCCO)C(=O)O)CCCC2)C1
InChIInChI=1S/C22H37NO6/c1-2-29-20(27)16-9-7-10-18(14-16)23-21(28)22(11-4-5-12-22)15-17(19(25)26)8-3-6-13-24/h16-18,24H,2-15H2,1H3,(H,23,28)(H,25,26)
InChIKeyNYLVPLCCSAAIEZ-UHFFFAOYSA-N
XLogP3.04
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Candoxatrilat
CID 443380
4-methoxy-2-[[1-[[(1R,2R)-2-pentylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
CID 10132781
2-[[1-(Heptylcarbamoyl)cyclopentyl]methyl]-4-methoxybutanoic acid
CID 10268907
cis-2-((1-((4-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11682380
2-((1-((3-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11689439
cis-2-((1-((4-Carbamoylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11515875
2-((1-(((1R,2S)-2-propylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11537626
4-((2-Carboxy-3-(2-methoxyethoxy)propyl)-1-cyclopentanecarbonylamino)-1-cyclohexanecarboxylic acid
CID 123697
trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051755
2-[[1-[(1-Butoxy-3-hydroxypropan-2-yl)carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 9947744
4-Methoxy-2-[[1-(octylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 10291759
2-[[1-(3-Butoxypropylcarbamoyl)cyclopentyl]methyl]-4-methoxybutanoic acid
CID 10291863

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid?
The IUPAC name of 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid (CID 19775776) is 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid.
What is the SMILES notation for 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid?
The canonical SMILES for 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid is CCOC(=O)C1CCCC(NC(=O)C2(CC(CCCCO)C(=O)O)CCCC2)C1.
What is the InChIKey of 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid?
The InChIKey is NYLVPLCCSAAIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c1-2-29-20(27)16-9-7-10-18(14-16)23-21(28)22(11-4-5-12-22)15-17(19(25)26)8-3-6-13-24/h16-18,24H,2-15H2,1H3,(H,23,28)(H,25,26).
What are the key properties of 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid?
2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid has a molecular weight of 411.54 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid is sourced from PubChem (CID 19775776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).