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

C28H40N4O6 — CID 118568687

IUPAC2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)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)nn1CC1CCCCC1
InChIInChI=1S/C28H40N4O6/c1-18(2)13-20(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-3)11-8-12-24(27)38-4)32(31-21)17-19-9-6-5-7-10-19/h8,11-12,15,18-20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,29,33)(H,30,36)(H,34,35)/t20-/m0/s1
InChIKeySKCGCKNLUJAMGQ-FQEVSTJZSA-N
MW528.65 g/mol
LogP3.88
Rot. Bonds13

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

2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (PubChem CID 118568687) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
PubChem CID118568687
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Name2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)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)nn1CC1CCCCC1
InChIInChI=1S/C28H40N4O6/c1-18(2)13-20(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-3)11-8-12-24(27)38-4)32(31-21)17-19-9-6-5-7-10-19/h8,11-12,15,18-20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,29,33)(H,30,36)(H,34,35)/t20-/m0/s1
InChIKeySKCGCKNLUJAMGQ-FQEVSTJZSA-N
XLogP3.88
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid (CID 118568687) is 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)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)nn1CC1CCCCC1.
What is the InChIKey of 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
The InChIKey is SKCGCKNLUJAMGQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-18(2)13-20(14-25(33)29-16-26(34)35)30-28(36)21-15-22(27-23(37-3)11-8-12-24(27)38-4)32(31-21)17-19-9-6-5-7-10-19/h8,11-12,15,18-20H,5-7,9-10,13-14,16-17H2,1-4H3,(H,29,33)(H,30,36)(H,34,35)/t20-/m0/s1.
What are the key properties of 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid?
2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid is sourced from PubChem (CID 118568687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).