2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C32H42N4O3 — CID 126551693

About 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 126551693) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• PubChem CID: 126551693
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• SMILES: CC(C)(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
• InChI: InChI=1S/C32H42N4O3/c1-30(2,3)28(38)32(19-22-12-7-6-8-13-22)16-11-17-36(21-32)27(37)26(35-29(39)31(4,5)33)18-23-20-34-25-15-10-9-14-24(23)25/h6-10,12-15,20,26,34H,11,16-19,21,33H2,1-5H3,(H,35,39)/t26-,32-/m1/s1
• InChIKey: YNQYYRNHQAEVSY-HVIPQOSHSA-N
• XLogP: 4.40
• TPSA: 108.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 126551693) is 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1.

What is the InChIKey of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The InChIKey is YNQYYRNHQAEVSY-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-30(2,3)28(38)32(19-22-12-7-6-8-13-22)16-11-17-36(21-32)27(37)26(35-29(39)31(4,5)33)18-23-20-34-25-15-10-9-14-24(23)25/h6-10,12-15,20,26,34H,11,16-19,21,33H2,1-5H3,(H,35,39)/t26-,32-/m1/s1.

What are the key properties of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 530.71 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylpropanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 126551693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).