1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid

C31H54N4O4 — CID 71069021

IUPAC1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCCC(C)CC(CC)(CC)NC(=O)c1cnn(CCNC2(C(=O)O)CCCCC2)c1OCC1CCCCC1
InChIInChI=1S/C31H54N4O4/c1-5-14-24(4)21-30(6-2,7-3)34-27(36)26-22-33-35(28(26)39-23-25-15-10-8-11-16-25)20-19-32-31(29(37)38)17-12-9-13-18-31/h22,24-25,32H,5-21,23H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyUXTFSIMTCHMFHT-UHFFFAOYSA-N
MW546.80 g/mol
LogP6.33
Rot. Bonds16

About 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid

1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 71069021) has the molecular formula C31H54N4O4 and a molecular weight of 546.80 g/mol. Its IUPAC name is 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid
PubChem CID71069021
Molecular FormulaC31H54N4O4
Molecular Weight546.80 g/mol
Exact Mass546.41
IUPAC Name1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCCC(C)CC(CC)(CC)NC(=O)c1cnn(CCNC2(C(=O)O)CCCCC2)c1OCC1CCCCC1
InChIInChI=1S/C31H54N4O4/c1-5-14-24(4)21-30(6-2,7-3)34-27(36)26-22-33-35(28(26)39-23-25-15-10-8-11-16-25)20-19-32-31(29(37)38)17-12-9-13-18-31/h22,24-25,32H,5-21,23H2,1-4H3,(H,34,36)(H,37,38)
InChIKeyUXTFSIMTCHMFHT-UHFFFAOYSA-N
XLogP6.33
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid (CID 71069021) is 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid is CCCC(C)CC(CC)(CC)NC(=O)c1cnn(CCNC2(C(=O)O)CCCCC2)c1OCC1CCCCC1.
What is the InChIKey of 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UXTFSIMTCHMFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N4O4/c1-5-14-24(4)21-30(6-2,7-3)34-27(36)26-22-33-35(28(26)39-23-25-15-10-8-11-16-25)20-19-32-31(29(37)38)17-12-9-13-18-31/h22,24-25,32H,5-21,23H2,1-4H3,(H,34,36)(H,37,38).
What are the key properties of 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid?
1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 546.80 g/mol, XLogP of 6.33, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(cyclohexylmethoxy)-4-[(3-ethyl-5-methyloctan-3-yl)carbamoyl]pyrazol-1-yl]ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).