(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C32H40N4O2 — CID 91026196

About (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 91026196) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 91026196
• Molecular Formula: C32H40N4O2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.32
• IUPAC Name: (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1cccc(CC)c1-c1nc(C)c(CN(C)[C@H]2CCCc3ccccc32)c(N2CCC[C@H]2C(=O)O)n1
• InChI: InChI=1S/C32H40N4O2/c1-5-22-13-9-14-23(6-2)29(22)30-33-21(3)26(31(34-30)36-19-11-18-28(36)32(37)38)20-35(4)27-17-10-15-24-12-7-8-16-25(24)27/h7-9,12-14,16,27-28H,5-6,10-11,15,17-20H2,1-4H3,(H,37,38)/t27-,28-/m0/s1
• InChIKey: VUCIWDQAVCPMOQ-NSOVKSMOSA-N
• XLogP: 6.14
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 91026196) is (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CCc1cccc(CC)c1-c1nc(C)c(CN(C)[C@H]2CCCc3ccccc32)c(N2CCC[C@H]2C(=O)O)n1.

What is the InChIKey of (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is VUCIWDQAVCPMOQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-5-22-13-9-14-23(6-2)29(22)30-33-21(3)26(31(34-30)36-19-11-18-28(36)32(37)38)20-35(4)27-17-10-15-24-12-7-8-16-25(24)27/h7-9,12-14,16,27-28H,5-6,10-11,15,17-20H2,1-4H3,(H,37,38)/t27-,28-/m0/s1.

What are the key properties of (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 512.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91026196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).