(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide

C35H38N4O3 — CID 58325943

IUPAC(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide
SMILESCC(C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C35H38N4O3/c1-35(2,36)32(40)20-28(23-42-22-24-11-5-3-6-12-24)34(41)39-30(19-27-18-17-25-13-9-10-16-29(25)27)33-37-21-31(38-33)26-14-7-4-8-15-26/h3-16,18,21,28,30H,17,19-20,22-23,36H2,1-2H3,(H,37,38)(H,39,41)/t28-,30-/m1/s1
InChIKeyAVZGLOBNOLHSAS-PQHLKRTFSA-N
MW562.71 g/mol
LogP5.79
Rot. Bonds13

About (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide

(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide (PubChem CID 58325943) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide.

Molecular Properties

Compound Name(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide
PubChem CID58325943
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide
SMILESCC(C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C35H38N4O3/c1-35(2,36)32(40)20-28(23-42-22-24-11-5-3-6-12-24)34(41)39-30(19-27-18-17-25-13-9-10-16-29(25)27)33-37-21-31(38-33)26-14-7-4-8-15-26/h3-16,18,21,28,30H,17,19-20,22-23,36H2,1-2H3,(H,37,38)(H,39,41)/t28-,30-/m1/s1
InChIKeyAVZGLOBNOLHSAS-PQHLKRTFSA-N
XLogP5.79
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 58325937
9H-fluoren-1-ylmethyl N-[1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 57237977
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
[(1R)-4,4-dimethyl-3-phenyl-1-(5-phenyl-1H-imidazol-2-yl)pentyl]carbamic acid
CID 67214672
1-[5-[4-[4-[2-[2,2-dimethyl-1-(2-phenylmethoxyethylamino)propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethyl-N-(2-phenylmethoxyethyl)propan-1-amine
CID 123399405
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
CID 67057116
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
N-[(2R)-1-oxo-1-[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)propyl]amino]propan-2-yl]furan-2-carboxamide
CID 52512368
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 67692676
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide?
The IUPAC name of (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide (CID 58325943) is (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide.
What is the SMILES notation for (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide?
The canonical SMILES for (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide is CC(C)(N)C(=O)C[C@H](COCc1ccccc1)C(=O)N[C@H](CC1=CCc2ccccc21)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide?
The InChIKey is AVZGLOBNOLHSAS-PQHLKRTFSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-35(2,36)32(40)20-28(23-42-22-24-11-5-3-6-12-24)34(41)39-30(19-27-18-17-25-13-9-10-16-29(25)27)33-37-21-31(38-33)26-14-7-4-8-15-26/h3-16,18,21,28,30H,17,19-20,22-23,36H2,1-2H3,(H,37,38)(H,39,41)/t28-,30-/m1/s1.
What are the key properties of (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide?
(2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide has a molecular weight of 562.71 g/mol, XLogP of 5.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-N-[(1R)-2-(3H-inden-1-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-5-methyl-4-oxo-2-(phenylmethoxymethyl)hexanamide is sourced from PubChem (CID 58325943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).