2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid

C14H24N6O6 — CID 145151020

IUPAC2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
SMILESNCCCCC(N)c1nnc(CNC(=O)NC(CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C14H24N6O6/c15-6-2-1-3-8(16)12-20-19-10(26-12)7-17-14(25)18-9(13(23)24)4-5-11(21)22/h8-9H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,17,18,25)
InChIKeyVCOBQOCXDYGYDJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP-0.68
Rot. Bonds12

About 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid

2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid (PubChem CID 145151020) has the molecular formula C14H24N6O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
PubChem CID145151020
Molecular FormulaC14H24N6O6
Molecular Weight372.38 g/mol
Exact Mass372.18
IUPAC Name2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid
SMILESNCCCCC(N)c1nnc(CNC(=O)NC(CCC(=O)O)C(=O)O)o1
InChIInChI=1S/C14H24N6O6/c15-6-2-1-3-8(16)12-20-19-10(26-12)7-17-14(25)18-9(13(23)24)4-5-11(21)22/h8-9H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,17,18,25)
InChIKeyVCOBQOCXDYGYDJ-UHFFFAOYSA-N
XLogP-0.68
TPSA206.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(1S)-1-amino-2-carboxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]butanedioic acid
CID 145150980
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 145150988
2-[[3-(1,5-diaminopentyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 142331397
(2S)-2-[[3-[(1S)-1,6-diaminohexyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 167150148
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]pentanedioic acid
CID 145150883
(2S)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106374550
(2S)-2-[[(2S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 134258107
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]pentanedioic acid
CID 122535625
(2S)-2-[[3-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-4-(1H-imidazol-5-yl)butanoic acid
CID 167189688
(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
CID 69109772
(2S)-5-amino-2-[[3-[(1S)-1,4-diamino-4-oxobutyl]-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-5-oxopentanoic acid
CID 139322057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid (CID 145151020) is 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid is NCCCCC(N)c1nnc(CNC(=O)NC(CCC(=O)O)C(=O)O)o1.
What is the InChIKey of 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid?
The InChIKey is VCOBQOCXDYGYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O6/c15-6-2-1-3-8(16)12-20-19-10(26-12)7-17-14(25)18-9(13(23)24)4-5-11(21)22/h8-9H,1-7,15-16H2,(H,21,22)(H,23,24)(H2,17,18,25).
What are the key properties of 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid?
2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid has a molecular weight of 372.38 g/mol, XLogP of -0.68, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,5-diaminopentyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 145151020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).