(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C25H32N4O6 — CID 155453708

IUPAC(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cnn(-c3ccc(OC)cc3)c2)[C@H]1NC(C)=O
InChIInChI=1S/C25H32N4O6/c1-5-19(6-2)35-22-12-16(25(32)33)11-21(23(22)27-15(3)30)28-24(31)17-13-26-29(14-17)18-7-9-20(34-4)10-8-18/h7-10,12-14,19,21-23H,5-6,11H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22+,23+/m0/s1
InChIKeyLPCJPGJKIBUJOO-YTFSRNRJSA-N
MW484.55 g/mol
LogP2.47
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453708) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453708
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cnn(-c3ccc(OC)cc3)c2)[C@H]1NC(C)=O
InChIInChI=1S/C25H32N4O6/c1-5-19(6-2)35-22-12-16(25(32)33)11-21(23(22)27-15(3)30)28-24(31)17-13-26-29(14-17)18-7-9-20(34-4)10-8-18/h7-10,12-14,19,21-23H,5-6,11H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22+,23+/m0/s1
InChIKeyLPCJPGJKIBUJOO-YTFSRNRJSA-N
XLogP2.47
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155453708) is (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)c2cnn(-c3ccc(OC)cc3)c2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is LPCJPGJKIBUJOO-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-5-19(6-2)35-22-12-16(25(32)33)11-21(23(22)27-15(3)30)28-24(31)17-13-26-29(14-17)18-7-9-20(34-4)10-8-18/h7-10,12-14,19,21-23H,5-6,11H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)/t21-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[1-(4-methoxyphenyl)pyrazole-4-carbonyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).