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

C17H33N5O5 — CID 18220727

IUPAC2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H33N5O5/c1-3-10(2)14(17(26)27)22-16(25)12(6-4-5-9-18)21-15(24)11(19)7-8-13(20)23/h10-12,14H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyLURQDGKYBFWWJA-UHFFFAOYSA-N
MW387.48 g/mol
LogP-1.19
Rot. Bonds14

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

2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18220727) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid
PubChem CID18220727
Molecular FormulaC17H33N5O5
Molecular Weight387.48 g/mol
Exact Mass387.25
IUPAC Name2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C17H33N5O5/c1-3-10(2)14(17(26)27)22-16(25)12(6-4-5-9-18)21-15(24)11(19)7-8-13(20)23/h10-12,14H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27)
InChIKeyLURQDGKYBFWWJA-UHFFFAOYSA-N
XLogP-1.19
TPSA190.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 5-1.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145455139
6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18481346
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18481524
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 138677865
2-[[5-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18489198
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18305990
2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18264276
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18305995
4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266247
2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18298971
6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 19870308

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18220727) is 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid?
The InChIKey is LURQDGKYBFWWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-3-10(2)14(17(26)27)22-16(25)12(6-4-5-9-18)21-15(24)11(19)7-8-13(20)23/h10-12,14H,3-9,18-19H2,1-2H3,(H2,20,23)(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid?
2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 387.48 g/mol, XLogP of -1.19, 14 rotatable bonds, 6 hydrogen bond donors, and 6 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-methylpentanoic acid is sourced from PubChem (CID 18220727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).