2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

C19H26N4O8 — CID 90695533

IUPAC2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C19H26N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,2-4,7-9H2,1H3,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)
InChIKeyTXPAONDGGYIQAK-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.36
Rot. Bonds13

About 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 90695533) has the molecular formula C19H26N4O8 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID90695533
Molecular FormulaC19H26N4O8
Molecular Weight438.44 g/mol
Exact Mass438.18
IUPAC Name2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCc1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1
InChIInChI=1S/C19H26N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,2-4,7-9H2,1H3,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)
InChIKeyTXPAONDGGYIQAK-UHFFFAOYSA-N
XLogP0.36
TPSA195.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 90695532
CID 90695532
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[2-[(6-(18F)fluoropyridine-3-carbonyl)amino]ethylcarbamoylamino]pentanedioic acid
CID 158975913
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
2-[[(1S)-5-[(4-azidobenzoyl)amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 122616990
2-[[1-carboxy-5-[(4-methylcyclohexa-1,3-diene-1-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 130459847
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[[(1S)-1-carboxy-5-[(2-fluoro-4-methylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145069075
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
N-(3-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 43417610
5-[(6-methylpyridine-3-carbonyl)amino]hexanoic acid
CID 82855069

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 90695533) is 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is Cc1ccc(C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cn1.
What is the InChIKey of 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is TXPAONDGGYIQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8/c1-11-5-6-12(10-21-11)16(26)20-9-3-2-4-13(17(27)28)22-19(31)23-14(18(29)30)7-8-15(24)25/h5-6,10,13-14H,2-4,7-9H2,1H3,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31).
What are the key properties of 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 438.44 g/mol, XLogP of 0.36, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 90695533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).