(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid

C28H35N3O4 — CID 146423489

About (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid

(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid (PubChem CID 146423489) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
• PubChem CID: 146423489
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid
• SMILES: CC[C@H](CC(=O)O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(Nc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C28H35N3O4/c1-5-20(17-26(32)33)22-8-11-24(25(16-22)30-23-9-6-19(18-29)7-10-23)21-12-14-31(15-13-21)27(34)35-28(2,3)4/h6-11,16,20-21,30H,5,12-15,17H2,1-4H3,(H,32,33)/t20-/m1/s1
• InChIKey: FZYIPPWLBGUUBV-HXUWFJFHSA-N
• XLogP: 6.38
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The IUPAC name of (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid (CID 146423489) is (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid.

What is the SMILES notation for (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The canonical SMILES for (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c(Nc2ccc(C#N)cc2)c1.

What is the InChIKey of (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

The InChIKey is FZYIPPWLBGUUBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-5-20(17-26(32)33)22-8-11-24(25(16-22)30-23-9-6-19(18-29)7-10-23)21-12-14-31(15-13-21)27(34)35-28(2,3)4/h6-11,16,20-21,30H,5,12-15,17H2,1-4H3,(H,32,33)/t20-/m1/s1.

What are the key properties of (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid?

(3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid has a molecular weight of 477.61 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(4-cyanoanilino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pentanoic acid is sourced from PubChem (CID 146423489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).