2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

C17H28N6O5 — CID 18484917

IUPAC2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H28N6O5/c1-9(2)4-13(17(27)28)23-16(26)12(5-11-7-19-8-20-11)22-15(25)10(3)21-14(24)6-18/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyWZRCNJWEEMUSJD-UHFFFAOYSA-N
MW396.45 g/mol
LogP-1.48
Rot. Bonds11

About 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 18484917) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID18484917
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Name2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)CN)C(=O)O
InChIInChI=1S/C17H28N6O5/c1-9(2)4-13(17(27)28)23-16(26)12(5-11-7-19-8-20-11)22-15(25)10(3)21-14(24)6-18/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)(H,23,26)(H,27,28)
InChIKeyWZRCNJWEEMUSJD-UHFFFAOYSA-N
XLogP-1.48
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175735347
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18486505
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 134827323
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18484923
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 22705629
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18745267
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18488848
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 129136747
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
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid (CID 18484917) is 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(C)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WZRCNJWEEMUSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-9(2)4-13(17(27)28)23-16(26)12(5-11-7-19-8-20-11)22-15(25)10(3)21-14(24)6-18/h7-10,12-13H,4-6,18H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)(H,23,26)(H,27,28).
What are the key properties of 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 396.45 g/mol, XLogP of -1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18484917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).