2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide

C21H29ClN4O — CID 46196281

IUPAC2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H29ClN4O/c1-14(2)10-19(26-20(27)18(23)11-17-12-24-13-25-17)21(8-3-9-21)15-4-6-16(22)7-5-15/h4-7,12-14,18-19H,3,8-11,23H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIWRKHUFRBOYGJG-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.59
Rot. Bonds8

About 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide

2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 46196281) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID46196281
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H29ClN4O/c1-14(2)10-19(26-20(27)18(23)11-17-12-24-13-25-17)21(8-3-9-21)15-4-6-16(22)7-5-15/h4-7,12-14,18-19H,3,8-11,23H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyIWRKHUFRBOYGJG-UHFFFAOYSA-N
XLogP3.59
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18496027
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18221411
2-[[2-[[4-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18493639
2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]propanoic acid
CID 18496623
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18496699
3-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18496687
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18500424
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18496039
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492838
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 145455890
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanediamide
CID 173062124

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide (CID 46196281) is 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide is CC(C)CC(NC(=O)C(N)Cc1cnc[nH]1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is IWRKHUFRBOYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-14(2)10-19(26-20(27)18(23)11-17-12-24-13-25-17)21(8-3-9-21)15-4-6-16(22)7-5-15/h4-7,12-14,18-19H,3,8-11,23H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide?
2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 388.94 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 46196281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).