2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid

C28H40N4O6 — CID 118568681

IUPAC2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1C1CCC(C)CC1
InChIInChI=1S/C28H40N4O6/c1-17(2)13-19(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-4)7-6-8-24(27)38-5)32(31-21)20-11-9-18(3)10-12-20/h6-8,15,17-20H,9-14,16H2,1-5H3,(H,29,33)(H,30,36)(H,34,35)/t18?,19-,20?/m0/s1
InChIKeyWPHSNSANZSLTMQ-GPJFCIFZSA-N
MW528.65 g/mol
LogP4.05
Rot. Bonds12

About 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid

2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (PubChem CID 118568681) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
PubChem CID118568681
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1C1CCC(C)CC1
InChIInChI=1S/C28H40N4O6/c1-17(2)13-19(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-4)7-6-8-24(27)38-5)32(31-21)20-11-9-18(3)10-12-20/h6-8,15,17-20H,9-14,16H2,1-5H3,(H,29,33)(H,30,36)(H,34,35)/t18?,19-,20?/m0/s1
InChIKeyWPHSNSANZSLTMQ-GPJFCIFZSA-N
XLogP4.05
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (CID 118568681) is 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)NCC(=O)O)CC(C)C)nn1C1CCC(C)CC1.
What is the InChIKey of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The InChIKey is WPHSNSANZSLTMQ-GPJFCIFZSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-17(2)13-19(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-4)7-6-8-24(27)38-5)32(31-21)20-11-9-18(3)10-12-20/h6-8,15,17-20H,9-14,16H2,1-5H3,(H,29,33)(H,30,36)(H,34,35)/t18?,19-,20?/m0/s1.
What are the key properties of 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid is sourced from PubChem (CID 118568681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).