2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

C37H38N6O — CID 68722910

IUPAC2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N6O/c1-37(2,38)36(44)40-33(23-29-24-39-32-21-13-12-20-30(29)32)35-42-41-34(22-26-14-6-3-7-15-26)43(35)25-31(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,31,33,39H,22-23,25,38H2,1-2H3,(H,40,44)
InChIKeyVRPQAMNHYIYBFL-UHFFFAOYSA-N
MW582.75 g/mol
LogP6.32
Rot. Bonds11

About 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide

2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (PubChem CID 68722910) has the molecular formula C37H38N6O and a molecular weight of 582.75 g/mol. Its IUPAC name is 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
PubChem CID68722910
Molecular FormulaC37H38N6O
Molecular Weight582.75 g/mol
Exact Mass582.31
IUPAC Name2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38N6O/c1-37(2,38)36(44)40-33(23-29-24-39-32-21-13-12-20-30(29)32)35-42-41-34(22-26-14-6-3-7-15-26)43(35)25-31(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,31,33,39H,22-23,25,38H2,1-2H3,(H,40,44)
InChIKeyVRPQAMNHYIYBFL-UHFFFAOYSA-N
XLogP6.32
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-[5-tert-butylsulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 23563217
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 74963223
N-[(1R)-1-[5-benzyl-4-(pyridin-2-ylmethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 23648252
N-[1-[5-benzyl-4-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-pyridin-2-ylacetamide
CID 74963224
2-amino-N-[2-[5-benzyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 68723751
2-amino-N-[(1R)-1-[1-[(2R)-1-cyano-3-phenoxypropan-2-yl]tetrazol-5-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 59041306
2-amino-N-[2-(1H-indol-3-yl)-1-[4-[[3-[2-(1H-indol-3-yl)ethyl]-4-methoxyphenyl]methyl]-1,2,4-triazol-3-yl]ethyl]-2-methylpropanamide
CID 135350341
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 11103730
2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]propanamide
CID 68740263
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
(3R)-N-[1-[4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 68742460
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 24777944

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide (CID 68722910) is 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is CC(C)(N)C(=O)NC(Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
The InChIKey is VRPQAMNHYIYBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O/c1-37(2,38)36(44)40-33(23-29-24-39-32-21-13-12-20-30(29)32)35-42-41-34(22-26-14-6-3-7-15-26)43(35)25-31(27-16-8-4-9-17-27)28-18-10-5-11-19-28/h3-21,24,31,33,39H,22-23,25,38H2,1-2H3,(H,40,44).
What are the key properties of 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide?
2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide has a molecular weight of 582.75 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[5-benzyl-4-(2,2-diphenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 68722910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).