2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C14H27N5O5S — CID 18220722

IUPAC2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H27N5O5S/c15-6-2-1-3-9(13(22)19-10(7-25)14(23)24)18-12(21)8(16)4-5-11(17)20/h8-10,25H,1-7,15-16H2,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyATTWDCRXQNKRII-UHFFFAOYSA-N
MW377.47 g/mol
LogP-2.31
Rot. Bonds13

About 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18220722) has the molecular formula C14H27N5O5S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18220722
Molecular FormulaC14H27N5O5S
Molecular Weight377.47 g/mol
Exact Mass377.17
IUPAC Name2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid
SMILESNCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H27N5O5S/c15-6-2-1-3-9(13(22)19-10(7-25)14(23)24)18-12(21)8(16)4-5-11(17)20/h8-10,25H,1-7,15-16H2,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyATTWDCRXQNKRII-UHFFFAOYSA-N
XLogP-2.31
TPSA190.63 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 5-2.31
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-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic 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-[[6-amino-2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18481379
6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18481246
4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697075
2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18222521
4-amino-5-[[6-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697073
6-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 22653806
5-amino-2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 22653901
2-[[4-amino-2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 18306706
2-[[6-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 22705052
4-amino-2-[[6-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18479383
2-[[6-amino-2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18259098
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 18264534

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 18220722) is 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid is NCCCCC(NC(=O)C(N)CCC(N)=O)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ATTWDCRXQNKRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O5S/c15-6-2-1-3-9(13(22)19-10(7-25)14(23)24)18-12(21)8(16)4-5-11(17)20/h8-10,25H,1-7,15-16H2,(H2,17,20)(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid?
2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 377.47 g/mol, XLogP of -2.31, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18220722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).