6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid

C17H32N6O7 — CID 18482765

IUPAC6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H32N6O7/c1-9(14(26)22-11(17(29)30)4-2-3-7-18)21-16(28)12(8-24)23-15(27)10(19)5-6-13(20)25/h9-12,24H,2-8,18-19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyOSPGXXCOHSSMOF-UHFFFAOYSA-N
MW432.48 g/mol
LogP-3.74
Rot. Bonds15

About 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid

6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid (PubChem CID 18482765) has the molecular formula C17H32N6O7 and a molecular weight of 432.48 g/mol. Its IUPAC name is 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid
PubChem CID18482765
Molecular FormulaC17H32N6O7
Molecular Weight432.48 g/mol
Exact Mass432.23
IUPAC Name6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid
SMILESCC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H32N6O7/c1-9(14(26)22-11(17(29)30)4-2-3-7-18)21-16(28)12(8-24)23-15(27)10(19)5-6-13(20)25/h9-12,24H,2-8,18-19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30)
InChIKeyOSPGXXCOHSSMOF-UHFFFAOYSA-N
XLogP-3.74
TPSA239.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 5-3.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid with MolForge

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Related Compounds

6-amino-2-[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]propanoylamino]hexanoic acid
CID 18478774
4-amino-5-[[6-amino-1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22696997
5-amino-2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18302451
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279448
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 46940339
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18481460
6-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18481866
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 18299046
2-[[6-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18482993
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 175707438
(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 10284364
5-amino-2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 18310466

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid (CID 18482765) is 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid is CC(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid?
The InChIKey is OSPGXXCOHSSMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O7/c1-9(14(26)22-11(17(29)30)4-2-3-7-18)21-16(28)12(8-24)23-15(27)10(19)5-6-13(20)25/h9-12,24H,2-8,18-19H2,1H3,(H2,20,25)(H,21,28)(H,22,26)(H,23,27)(H,29,30).
What are the key properties of 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid?
6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid has a molecular weight of 432.48 g/mol, XLogP of -3.74, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]hexanoic acid is sourced from PubChem (CID 18482765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).