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

C35H37N5O3 — CID 121407034

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

(2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 121407034) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 121407034
• Molecular Formula: C35H37N5O3
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.29
• IUPAC Name: (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5cnc(C6CC6)nc5)C(=O)O)cc4)nc3)cc2)CC1
• InChI: InChI=1S/C35H37N5O3/c1-2-22-3-7-24(8-4-22)25-11-13-26(14-12-25)29-18-36-32(37-19-29)27-9-5-23(6-10-27)17-31(35(42)43)40-34(41)30-20-38-33(39-21-30)28-15-16-28/h5-6,9-14,18-22,24,28,31H,2-4,7-8,15-17H2,1H3,(H,40,41)(H,42,43)/t22?,24?,31-/m0/s1
• InChIKey: KQWXGBRYNRUZKO-PNUYIHRXSA-N
• XLogP: 6.59
• TPSA: 117.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid (CID 121407034) is (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is CCC1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5cnc(C6CC6)nc5)C(=O)O)cc4)nc3)cc2)CC1.

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

The InChIKey is KQWXGBRYNRUZKO-PNUYIHRXSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-2-22-3-7-24(8-4-22)25-11-13-26(14-12-25)29-18-36-32(37-19-29)27-9-5-23(6-10-27)17-31(35(42)43)40-34(41)30-20-38-33(39-21-30)28-15-16-28/h5-6,9-14,18-22,24,28,31H,2-4,7-8,15-17H2,1H3,(H,40,41)(H,42,43)/t22?,24?,31-/m0/s1.

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

(2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 575.71 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-cyclopropylpyrimidine-5-carbonyl)amino]-3-[4-[5-[4-(4-ethylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121407034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).