3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide

C29H37N5O3 — CID 59976069

IUPAC3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Cn2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C29H37N5O3/c1-29(2,3)28(37)31-24(16-10-13-21-11-7-6-8-12-21)26(35)32-25-19-34(20-30-25)18-22-14-9-15-23(17-22)27(36)33(4)5/h6-9,11-12,14-15,17,19-20,24H,10,13,16,18H2,1-5H3,(H,31,37)(H,32,35)/t24-/m1/s1
InChIKeyRGEBTEIIPQYVHD-XMMPIXPASA-N
MW503.65 g/mol
LogP4.13
Rot. Bonds10

About 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide

3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 59976069) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID59976069
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Cn2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C29H37N5O3/c1-29(2,3)28(37)31-24(16-10-13-21-11-7-6-8-12-21)26(35)32-25-19-34(20-30-25)18-22-14-9-15-23(17-22)27(36)33(4)5/h6-9,11-12,14-15,17,19-20,24H,10,13,16,18H2,1-5H3,(H,31,37)(H,32,35)/t24-/m1/s1
InChIKeyRGEBTEIIPQYVHD-XMMPIXPASA-N
XLogP4.13
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[1-[[1-[[2-(dimethylcarbamoyl)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
CID 20710725
N-[1-[[1-[[1-[[3-(methanesulfonamido)phenyl]methyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-methylboronamidic acid
CID 20710727
2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 59102976
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane
CID 159737472
2-(2-methylpropanoylamino)-N-[1-(3-oxo-2-phenylbutan-2-yl)imidazol-4-yl]-5-phenylpentanamide
CID 23529241
N-(1-benzylimidazol-4-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;1-benzyl-4-nitroimidazole
CID 158918922
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(1-naphthalen-2-yl-2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]-5-phenylpentanamide
CID 20710787
CID 59103071
CID 59103071
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 59975881
(2S)-N-[1-[2-[benzyl(methyl)amino]ethyl]imidazol-4-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91613314
2-amino-2-methyl-N-[(2R)-1-oxo-1-[[1-(1-oxo-5-phenyl-1-pyrrolidin-1-ylpentan-2-yl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide;dihydrochloride
CID 169428425

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide (CID 59976069) is 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Cn2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)c1.
What is the InChIKey of 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is RGEBTEIIPQYVHD-XMMPIXPASA-N. The full InChI is InChI=1S/C29H37N5O3/c1-29(2,3)28(37)31-24(16-10-13-21-11-7-6-8-12-21)26(35)32-25-19-34(20-30-25)18-22-14-9-15-23(17-22)27(36)33(4)5/h6-9,11-12,14-15,17,19-20,24H,10,13,16,18H2,1-5H3,(H,31,37)(H,32,35)/t24-/m1/s1.
What are the key properties of 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 503.65 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59976069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).