2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C15H26N6O4S — CID 18222406

IUPAC2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H26N6O4S/c16-4-2-1-3-10(17)13(22)21-12(7-26)14(23)20-11(15(24)25)5-9-6-18-8-19-9/h6,8,10-12,26H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25)
InChIKeyQQYRCUXKLDGCQN-UHFFFAOYSA-N
MW386.48 g/mol
LogP-1.61
Rot. Bonds12

About 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18222406) has the molecular formula C15H26N6O4S and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID18222406
Molecular FormulaC15H26N6O4S
Molecular Weight386.48 g/mol
Exact Mass386.17
IUPAC Name2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C15H26N6O4S/c16-4-2-1-3-10(17)13(22)21-12(7-26)14(23)20-11(15(24)25)5-9-6-18-8-19-9/h6,8,10-12,26H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25)
InChIKeyQQYRCUXKLDGCQN-UHFFFAOYSA-N
XLogP-1.61
TPSA176.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 5-1.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18305554
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18305566
4-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303570
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175984495
5-[(1-carboxy-2-sulfanylethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18305575
6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18221305
3-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18306729
4-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoic acid
CID 18255911
5-[[6-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304518
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306961
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 14208660
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18306473

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18222406) is 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is QQYRCUXKLDGCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O4S/c16-4-2-1-3-10(17)13(22)21-12(7-26)14(23)20-11(15(24)25)5-9-6-18-8-19-9/h6,8,10-12,26H,1-5,7,16-17H2,(H,18,19)(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 386.48 g/mol, XLogP of -1.61, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18222406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).