5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine

C26H28N4O6 — CID 139145761

IUPAC5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine
SMILESC(C#Cc1cccnc1)#Cc1cccnc1.O=C(O)CCCCNC(=O)C(=O)NCCCCC(=O)O
InChIInChI=1S/C14H8N2.C12H20N2O6/c1(5-13-7-3-9-15-11-13)2-6-14-8-4-10-16-12-14;15-9(16)5-1-3-7-13-11(19)12(20)14-8-4-2-6-10(17)18/h3-4,7-12H;1-8H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
InChIKeyICLSGMABKMJBQK-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.61
Rot. Bonds10

About 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine

5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine (PubChem CID 139145761) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine.

Molecular Properties

Compound Name5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine
PubChem CID139145761
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine
SMILESC(C#Cc1cccnc1)#Cc1cccnc1.O=C(O)CCCCNC(=O)C(=O)NCCCCC(=O)O
InChIInChI=1S/C14H8N2.C12H20N2O6/c1(5-13-7-3-9-15-11-13)2-6-14-8-4-10-16-12-14;15-9(16)5-1-3-7-13-11(19)12(20)14-8-4-2-6-10(17)18/h3-4,7-12H;1-8H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)
InChIKeyICLSGMABKMJBQK-UHFFFAOYSA-N
XLogP1.61
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(pyridin-3-ylamino)pentanoic acid
CID 102421086
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
3-pyridin-3-ylprop-2-ynoic acid;hydrochloride
CID 119081448
7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
CID 120524022
6-[[(E)-5-phenylpent-2-en-4-ynoyl]amino]hexanoic acid
CID 23092232
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
8-[(3-methylpyridine-2-carbonyl)amino]octanoic acid
CID 120535627

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine?
The IUPAC name of 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine (CID 139145761) is 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine.
What is the SMILES notation for 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine?
The canonical SMILES for 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine is C(C#Cc1cccnc1)#Cc1cccnc1.O=C(O)CCCCNC(=O)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine?
The InChIKey is ICLSGMABKMJBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2.C12H20N2O6/c1(5-13-7-3-9-15-11-13)2-6-14-8-4-10-16-12-14;15-9(16)5-1-3-7-13-11(19)12(20)14-8-4-2-6-10(17)18/h3-4,7-12H;1-8H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18).
What are the key properties of 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine?
5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine has a molecular weight of 492.53 g/mol, XLogP of 1.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-carboxybutylamino)-2-oxoacetyl]amino]pentanoic acid;3-(4-pyridin-3-ylbuta-1,3-diynyl)pyridine is sourced from PubChem (CID 139145761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).