(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid

C39H45N3O3 — CID 121406800

About (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid

(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid (PubChem CID 121406800) has the molecular formula C39H45N3O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid
• PubChem CID: 121406800
• Molecular Formula: C39H45N3O3
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.35
• IUPAC Name: (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid
• SMILES: CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)CC)cc5)C(=O)O)cc4)nc3)cc2)CC1
• InChI: InChI=1S/C39H45N3O3/c1-5-26-7-11-28(12-8-26)29-15-17-30(18-16-29)33-24-40-36(41-25-33)31-13-9-27(10-14-31)23-35(38(44)45)42-37(43)32-19-21-34(22-20-32)39(3,4)6-2/h9-10,13-22,24-26,28,35H,5-8,11-12,23H2,1-4H3,(H,42,43)(H,44,45)/t26?,28?,35-/m0/s1
• InChIKey: VRBYTPJVGNQCER-GTIIJGOXSA-N
• XLogP: 8.61
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid (CID 121406800) is (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid is CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)CC)cc5)C(=O)O)cc4)nc3)cc2)CC1.

What is the InChIKey of (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid?

The InChIKey is VRBYTPJVGNQCER-GTIIJGOXSA-N. The full InChI is InChI=1S/C39H45N3O3/c1-5-26-7-11-28(12-8-26)29-15-17-30(18-16-29)33-24-40-36(41-25-33)31-13-9-27(10-14-31)23-35(38(44)45)42-37(43)32-19-21-34(22-20-32)39(3,4)6-2/h9-10,13-22,24-26,28,35H,5-8,11-12,23H2,1-4H3,(H,42,43)(H,44,45)/t26?,28?,35-/m0/s1.

What are the key properties of (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid?

(2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid has a molecular weight of 603.81 g/mol, XLogP of 8.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[[4-(2-methylbutan-2-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 121406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).