2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide

C30H42N6O3 — CID 141296598

IUPAC2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN([C@H](O)[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H42N6O3/c1-29(2,31)27(38)33-25(23-19-32-24-15-10-9-14-22(23)24)26(37)36-17-11-16-30(20-36,28(39)35(5)34(3)4)18-21-12-7-6-8-13-21/h6-10,12-15,19,25-26,32,37H,11,16-18,20,31H2,1-5H3,(H,33,38)/t25-,26-,30-/m1/s1
InChIKeyYGORAAYYNXAIES-VOKYQHOCSA-N
MW534.71 g/mol
LogP2.64
Rot. Bonds9

About 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 141296598) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide
PubChem CID141296598
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Name2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN([C@H](O)[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)C1
InChIInChI=1S/C30H42N6O3/c1-29(2,31)27(38)33-25(23-19-32-24-15-10-9-14-22(23)24)26(37)36-17-11-16-30(20-36,28(39)35(5)34(3)4)18-21-12-7-6-8-13-21/h6-10,12-15,19,25-26,32,37H,11,16-18,20,31H2,1-5H3,(H,33,38)/t25-,26-,30-/m1/s1
InChIKeyYGORAAYYNXAIES-VOKYQHOCSA-N
XLogP2.64
TPSA117.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 141296598) is 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide is CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN([C@H](O)[C@H](NC(=O)C(C)(C)N)c2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The InChIKey is YGORAAYYNXAIES-VOKYQHOCSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-29(2,31)27(38)33-25(23-19-32-24-15-10-9-14-22(23)24)26(37)36-17-11-16-30(20-36,28(39)35(5)34(3)4)18-21-12-7-6-8-13-21/h6-10,12-15,19,25-26,32,37H,11,16-18,20,31H2,1-5H3,(H,33,38)/t25-,26-,30-/m1/s1.
What are the key properties of 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 534.71 g/mol, XLogP of 2.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2R)-2-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-2-hydroxy-1-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 141296598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).