(2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid

C31H36N4O5 — CID 11519570

About (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 11519570) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
• PubChem CID: 11519570
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
• SMILES: COc1ccc(-c2cnc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
• InChI: InChI=1S/C31H36N4O5/c1-18-14-19(2)26(20(3)15-18)35-31(39)33-25-16-23(21-10-12-24(40-4)13-11-21)17-32-28(25)29(36)34-27(30(37)38)22-8-6-5-7-9-22/h10-17,22,27H,5-9H2,1-4H3,(H,34,36)(H,37,38)(H2,33,35,39)/t27-/m0/s1
• InChIKey: IQXVKKFYLNUKKT-MHZLTWQESA-N
• XLogP: 6.09
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?

The IUPAC name of (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid (CID 11519570) is (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?

The canonical SMILES for (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid is COc1ccc(-c2cnc(C(=O)N[C@H](C(=O)O)C3CCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1.

What is the InChIKey of (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?

The InChIKey is IQXVKKFYLNUKKT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H36N4O5/c1-18-14-19(2)26(20(3)15-18)35-31(39)33-25-16-23(21-10-12-24(40-4)13-11-21)17-32-28(25)29(36)34-27(30(37)38)22-8-6-5-7-9-22/h10-17,22,27H,5-9H2,1-4H3,(H,34,36)(H,37,38)(H2,33,35,39)/t27-/m0/s1.

What are the key properties of (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid?

(2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 544.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11519570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).