6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C18H36N6O7 — CID 18308557

IUPAC6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H36N6O7/c19-7-3-1-5-11(21)15(27)23-13(9-25)17(29)24-14(10-26)16(28)22-12(18(30)31)6-2-4-8-20/h11-14,25-26H,1-10,19-21H2,(H,22,28)(H,23,27)(H,24,29)(H,30,31)
InChIKeyIRSDWUNDJGMVLX-UHFFFAOYSA-N
MW448.52 g/mol
LogP-3.90
Rot. Bonds17

About 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18308557) has the molecular formula C18H36N6O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
PubChem CID18308557
Molecular FormulaC18H36N6O7
Molecular Weight448.52 g/mol
Exact Mass448.26
IUPAC Name6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
SMILESNCCCCC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C18H36N6O7/c19-7-3-1-5-11(21)15(27)23-13(9-25)17(29)24-14(10-26)16(28)22-12(18(30)31)6-2-4-8-20/h11-14,25-26H,1-10,19-21H2,(H,22,28)(H,23,27)(H,24,29)(H,30,31)
InChIKeyIRSDWUNDJGMVLX-UHFFFAOYSA-N
XLogP-3.90
TPSA243.12 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 5-3.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 71359750
2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18308469
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18304600
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanedioic acid
CID 18308309
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18306575
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 134825331
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175903588
2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18222586
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 71296060
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 145457816

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18308557) is 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is NCCCCC(N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
The InChIKey is IRSDWUNDJGMVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O7/c19-7-3-1-5-11(21)15(27)23-13(9-25)17(29)24-14(10-26)16(28)22-12(18(30)31)6-2-4-8-20/h11-14,25-26H,1-10,19-21H2,(H,22,28)(H,23,27)(H,24,29)(H,30,31).
What are the key properties of 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 448.52 g/mol, XLogP of -3.90, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18308557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).