2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide

About 2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide

2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide (PubChem CID 141296594) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name	2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide
PubChem CID	141296594
Molecular Formula	C30H42N6O3
Molecular Weight	534.71 g/mol
Exact Mass	534.33
IUPAC Name	2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide
SMILES	CN(C)NC(=O)[C@@]1(Cc2ccccc2)CCCN([C@H](O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChI	InChI=1S/C30H42N6O3/c1-29(2,31)27(38)33-25(17-22-19-32-24-14-9-8-13-23(22)24)26(37)36-16-10-15-30(20-36,28(39)34-35(3)4)18-21-11-6-5-7-12-21/h5-9,11-14,19,25-26,32,37H,10,15-18,20,31H2,1-4H3,(H,33,38)(H,34,39)/t25-,26-,30-/m1/s1
InChIKey	YRNCGRDKZLTGTH-VOKYQHOCSA-N
XLogP	2.17
TPSA	126.72 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide (CID 141296594) is 2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide.

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

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

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

The InChIKey is YRNCGRDKZLTGTH-VOKYQHOCSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-29(2,31)27(38)33-25(17-22-19-32-24-14-9-8-13-23(22)24)26(37)36-16-10-15-30(20-36,28(39)34-35(3)4)18-21-11-6-5-7-12-21/h5-9,11-14,19,25-26,32,37H,10,15-18,20,31H2,1-4H3,(H,33,38)(H,34,39)/t25-,26-,30-/m1/s1.

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

2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide has a molecular weight of 534.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R,2R)-1-[(3R)-3-benzyl-3-(dimethylaminocarbamoyl)piperidin-1-yl]-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 141296594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).