(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

C20H28N6O10 — CID 155357533

IUPAC(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILES[N-]=[N+]=NCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CC(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C20H28N6O10/c21-24-23-10-4-2-6-14(27)22-9-3-1-5-12(18(32)33)25-15(28)11-16(29)26(20(25)36)13(19(34)35)7-8-17(30)31/h12-13H,1-11H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)/t12?,13-/m0/s1
InChIKeyJQUQTGNMZUJAGY-ABLWVSNPSA-N
MW512.48 g/mol
LogP0.71
Rot. Bonds17

About (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid

(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (PubChem CID 155357533) has the molecular formula C20H28N6O10 and a molecular weight of 512.48 g/mol. Its IUPAC name is (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
PubChem CID155357533
Molecular FormulaC20H28N6O10
Molecular Weight512.48 g/mol
Exact Mass512.19
IUPAC Name(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
SMILES[N-]=[N+]=NCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CC(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C20H28N6O10/c21-24-23-10-4-2-6-14(27)22-9-3-1-5-12(18(32)33)25-15(28)11-16(29)26(20(25)36)13(19(34)35)7-8-17(30)31/h12-13H,1-11H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)/t12?,13-/m0/s1
InChIKeyJQUQTGNMZUJAGY-ABLWVSNPSA-N
XLogP0.71
TPSA247.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-[(2-azidoacetyl)amino]-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 135170405
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
(2S)-2-[3-[1-carboxy-5-[4-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]butanoylamino]pentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid
CID 122631252
N-(4-azidobutyl)hexanamide
CID 106386708
N-(4-azidobutyl)heptanamide
CID 106386394
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
2-(2,5-dioxopyrrolidin-1-yl)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 122597834
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-(4-azidobutyl)-4-phenylbutanamide
CID 114182194
(2R)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574979
(2S)-6-azido-2-(4-azidobutanoylamino)hexanoic acid
CID 164574815
16-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 164811259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid (CID 155357533) is (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is [N-]=[N+]=NCCCCC(=O)NCCCCC(C(=O)O)N1C(=O)CC(=O)N([C@@H](CCC(=O)O)C(=O)O)C1=O.
What is the InChIKey of (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
The InChIKey is JQUQTGNMZUJAGY-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H28N6O10/c21-24-23-10-4-2-6-14(27)22-9-3-1-5-12(18(32)33)25-15(28)11-16(29)26(20(25)36)13(19(34)35)7-8-17(30)31/h12-13H,1-11H2,(H,22,27)(H,30,31)(H,32,33)(H,34,35)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid?
(2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid has a molecular weight of 512.48 g/mol, XLogP of 0.71, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[5-(5-azidopentanoylamino)-1-carboxypentyl]-2,4,6-trioxo-1,3-diazinan-1-yl]pentanedioic acid is sourced from PubChem (CID 155357533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).