(2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C31H38N4O6 — CID 58994782

About (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 58994782) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 58994782
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: COc1ccc(-c2cnc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
• InChI: InChI=1S/C31H38N4O6/c1-17-13-18(2)25(19(3)14-17)35-30(39)33-24-15-22(21-9-11-23(40-8)12-10-21)16-32-27(24)28(36)34-26(29(37)38)20(4)41-31(5,6)7/h9-16,20,26H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,26+/m1/s1
• InChIKey: JEPLZYFUEZNZPS-IBVKSMDESA-N
• XLogP: 5.71
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 58994782) is (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

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

What is the InChIKey of (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is JEPLZYFUEZNZPS-IBVKSMDESA-N. The full InChI is InChI=1S/C31H38N4O6/c1-17-13-18(2)25(19(3)14-17)35-30(39)33-24-15-22(21-9-11-23(40-8)12-10-21)16-32-27(24)28(36)34-26(29(37)38)20(4)41-31(5,6)7/h9-16,20,26H,1-8H3,(H,34,36)(H,37,38)(H2,33,35,39)/t20-,26+/m1/s1.

What are the key properties of (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 562.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 58994782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).