2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide

C18H32N6O3 — CID 23572345

IUPAC2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)C
InChIInChI=1S/C18H32N6O3/c1-10(2)6-13(16(25)20-5)23-17(26)14(7-12-8-21-9-22-12)24-18(27)15(19)11(3)4/h8-11,13-15H,6-7,19H2,1-5H3,(H,20,25)(H,21,22)(H,23,26)(H,24,27)
InChIKeyDBPRSAPKTFPAAB-UHFFFAOYSA-N
MW380.49 g/mol
LogP-0.30
Rot. Bonds10

About 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide

2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide (PubChem CID 23572345) has the molecular formula C18H32N6O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide
PubChem CID23572345
Molecular FormulaC18H32N6O3
Molecular Weight380.49 g/mol
Exact Mass380.25
IUPAC Name2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)C
InChIInChI=1S/C18H32N6O3/c1-10(2)6-13(16(25)20-5)23-17(26)14(7-12-8-21-9-22-12)24-18(27)15(19)11(3)4/h8-11,13-15H,6-7,19H2,1-5H3,(H,20,25)(H,21,22)(H,23,26)(H,24,27)
InChIKeyDBPRSAPKTFPAAB-UHFFFAOYSA-N
XLogP-0.30
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145458117
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18235965
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826265
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18746463
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18745267
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 10123191
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294814
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 19940627
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide?
The IUPAC name of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide (CID 23572345) is 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide.
What is the SMILES notation for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide?
The canonical SMILES for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide is CNC(=O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)C(C)C.
What is the InChIKey of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide?
The InChIKey is DBPRSAPKTFPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O3/c1-10(2)6-13(16(25)20-5)23-17(26)14(7-12-8-21-9-22-12)24-18(27)15(19)11(3)4/h8-11,13-15H,6-7,19H2,1-5H3,(H,20,25)(H,21,22)(H,23,26)(H,24,27).
What are the key properties of 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide?
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide has a molecular weight of 380.49 g/mol, XLogP of -0.30, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide is sourced from PubChem (CID 23572345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).