1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C22H34N6O7 — CID 18494840

IUPAC1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H34N6O7/c1-12(2)8-16(21(33)28-7-3-4-17(28)22(34)35)27-20(32)15(5-6-18(29)30)26-19(31)14(23)9-13-10-24-11-25-13/h10-12,14-17H,3-9,23H2,1-2H3,(H,24,25)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyXOYDJIYTGCHEQH-UHFFFAOYSA-N
MW494.55 g/mol
LogP-0.76
Rot. Bonds13

About 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18494840) has the molecular formula C22H34N6O7 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18494840
Molecular FormulaC22H34N6O7
Molecular Weight494.55 g/mol
Exact Mass494.25
IUPAC Name1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C22H34N6O7/c1-12(2)8-16(21(33)28-7-3-4-17(28)22(34)35)27-20(32)15(5-6-18(29)30)26-19(31)14(23)9-13-10-24-11-25-13/h10-12,14-17H,3-9,23H2,1-2H3,(H,24,25)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
InChIKeyXOYDJIYTGCHEQH-UHFFFAOYSA-N
XLogP-0.76
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18493243
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18264615
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18250669
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18493903
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18496817
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 175839643
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14389286
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18249811
1-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22703417
1-[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18265643
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 102094805
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18493143

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18494840) is 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XOYDJIYTGCHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O7/c1-12(2)8-16(21(33)28-7-3-4-17(28)22(34)35)27-20(32)15(5-6-18(29)30)26-19(31)14(23)9-13-10-24-11-25-13/h10-12,14-17H,3-9,23H2,1-2H3,(H,24,25)(H,26,31)(H,27,32)(H,29,30)(H,34,35).
What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of -0.76, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).