(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H24N2O5 — CID 1227808

IUPAC(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C20H24N2O5/c23-18(13-9-11-15(12-10-13)27-14-5-1-2-6-14)21-22-19(24)16-7-3-4-8-17(16)20(25)26/h3-4,9-12,14,16-17H,1-2,5-8H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyGNHYETNZFYTAIK-SJORKVTESA-N
MW372.42 g/mol
LogP2.44
Rot. Bonds5

About (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1227808) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1227808
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(OC2CCCC2)cc1
InChIInChI=1S/C20H24N2O5/c23-18(13-9-11-15(12-10-13)27-14-5-1-2-6-14)21-22-19(24)16-7-3-4-8-17(16)20(25)26/h3-4,9-12,14,16-17H,1-2,5-8H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1
InChIKeyGNHYETNZFYTAIK-SJORKVTESA-N
XLogP2.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(4-fluorobenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45313215
(1S,2R,3S,4R)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688155
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100688133
N'-(cyclohex-3-ene-1-carbonyl)-4-methoxybenzohydrazide
CID 2843839
6-[[(3-methylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 90291426
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227845
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
N'-(2-hydroxycyclopentanecarbonyl)benzohydrazide
CID 110013610
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1227808) is (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(OC2CCCC2)cc1.
What is the InChIKey of (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GNHYETNZFYTAIK-SJORKVTESA-N. The full InChI is InChI=1S/C20H24N2O5/c23-18(13-9-11-15(12-10-13)27-14-5-1-2-6-14)21-22-19(24)16-7-3-4-8-17(16)20(25)26/h3-4,9-12,14,16-17H,1-2,5-8H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1227808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).