(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid

C27H40N4O3 — CID 122587695

About (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid

(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid (PubChem CID 122587695) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid
• PubChem CID: 122587695
• Molecular Formula: C27H40N4O3
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.31
• IUPAC Name: (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid
• SMILES: CCc1cnc(Nc2cc([C@@H](CC)CC(=O)O)ccc2N(CC(C)(C)O)C2CCCCC2)nc1
• InChI: InChI=1S/C27H40N4O3/c1-5-19-16-28-26(29-17-19)30-23-14-21(20(6-2)15-25(32)33)12-13-24(23)31(18-27(3,4)34)22-10-8-7-9-11-22/h12-14,16-17,20,22,34H,5-11,15,18H2,1-4H3,(H,32,33)(H,28,29,30)/t20-/m0/s1
• InChIKey: PNQHCVRGLBECCN-FQEVSTJZSA-N
• XLogP: 5.66
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid?

The IUPAC name of (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid (CID 122587695) is (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid.

What is the SMILES notation for (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid?

The canonical SMILES for (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid is CCc1cnc(Nc2cc([C@@H](CC)CC(=O)O)ccc2N(CC(C)(C)O)C2CCCCC2)nc1.

What is the InChIKey of (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid?

The InChIKey is PNQHCVRGLBECCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-5-19-16-28-26(29-17-19)30-23-14-21(20(6-2)15-25(32)33)12-13-24(23)31(18-27(3,4)34)22-10-8-7-9-11-22/h12-14,16-17,20,22,34H,5-11,15,18H2,1-4H3,(H,32,33)(H,28,29,30)/t20-/m0/s1.

What are the key properties of (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid?

(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid has a molecular weight of 468.64 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).