2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid

C16H26N6O5 — CID 18496370

IUPAC2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C16H26N6O5/c1-3-9(2)14(16(27)20-6-12(23)19-7-13(24)25)22-15(26)11(17)4-10-5-18-8-21-10/h5,8-9,11,14H,3-4,6-7,17H2,1-2H3,(H,18,21)(H,19,23)(H,20,27)(H,22,26)(H,24,25)
InChIKeyHIIGKYUCXYHBOU-UHFFFAOYSA-N
MW382.42 g/mol
LogP-1.87
Rot. Bonds11

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid (PubChem CID 18496370) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid
PubChem CID18496370
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C16H26N6O5/c1-3-9(2)14(16(27)20-6-12(23)19-7-13(24)25)22-15(26)11(17)4-10-5-18-8-21-10/h5,8-9,11,14H,3-4,6-7,17H2,1-2H3,(H,18,21)(H,19,23)(H,20,27)(H,22,26)(H,24,25)
InChIKeyHIIGKYUCXYHBOU-UHFFFAOYSA-N
XLogP-1.87
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 5-1.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic 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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18496371
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18496412
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 18495594
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 15819988
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-(carboxymethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18493976
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18221410
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221394
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18499393
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145455869
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306017
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18496377
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18494216

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid (CID 18496370) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is HIIGKYUCXYHBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O5/c1-3-9(2)14(16(27)20-6-12(23)19-7-13(24)25)22-15(26)11(17)4-10-5-18-8-21-10/h5,8-9,11,14H,3-4,6-7,17H2,1-2H3,(H,18,21)(H,19,23)(H,20,27)(H,22,26)(H,24,25).
What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 382.42 g/mol, XLogP of -1.87, 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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 18496370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).