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

C33H44N4O3 — CID 126565929

IUPAC2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCC(C)(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C33H44N4O3/c1-6-31(2,3)29(39)33(20-23-13-8-7-9-14-23)17-12-18-37(22-33)28(38)27(36-30(40)32(4,5)34)19-24-21-35-26-16-11-10-15-25(24)26/h7-11,13-16,21,27,35H,6,12,17-20,22,34H2,1-5H3,(H,36,40)/t27-,33-/m1/s1
InChIKeyPHDLXIWYNXNRSZ-ZORMNXRFSA-N
MW544.74 g/mol
LogP4.79
Rot. Bonds10

About 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 126565929) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID126565929
Molecular FormulaC33H44N4O3
Molecular Weight544.74 g/mol
Exact Mass544.34
IUPAC Name2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCCC(C)(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C33H44N4O3/c1-6-31(2,3)29(39)33(20-23-13-8-7-9-14-23)17-12-18-37(22-33)28(38)27(36-30(40)32(4,5)34)19-24-21-35-26-16-11-10-15-25(24)26/h7-11,13-16,21,27,35H,6,12,17-20,22,34H2,1-5H3,(H,36,40)/t27-,33-/m1/s1
InChIKeyPHDLXIWYNXNRSZ-ZORMNXRFSA-N
XLogP4.79
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide with MolForge

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Related Compounds

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
2-amino-N-[(2S)-1-[(3S)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 124603196
[1-[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidine-3-carbonyl]-(dimethylamino)-methylazanium
CID 153098489
[(3R)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-3-benzylpiperidin-3-yl] N-(dimethylamino)-N-methylcarbamate
CID 67058455
tert-butyl N-[1-[[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59070251
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 71060287
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide;hydrochloride
CID 23377711
2-amino-N-[3-(1H-indol-3-yl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]-2-methylpropanamide;hydrochloride
CID 21221997
1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzyl-N',N'-dimethylpiperidine-3-carbohydrazide
CID 69019697
ethyl 1-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-3-benzylazepane-3-carboxylate
CID 10814709
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 126565929) is 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)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-dimethylbutanoyl)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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CCC(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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is PHDLXIWYNXNRSZ-ZORMNXRFSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-6-31(2,3)29(39)33(20-23-13-8-7-9-14-23)17-12-18-37(22-33)28(38)27(36-30(40)32(4,5)34)19-24-21-35-26-16-11-10-15-25(24)26/h7-11,13-16,21,27,35H,6,12,17-20,22,34H2,1-5H3,(H,36,40)/t27-,33-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-(2,2-dimethylbutanoyl)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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 544.74 g/mol, XLogP of 4.79, 10 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-dimethylbutanoyl)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 126565929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).