ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid

C25H47N5O6 — CID 6451753

IUPACethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C20H40N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;7-4-2-1-3(6-4)5(8)9/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);3H,1-2H2,(H,6,7)(H,8,9)/t17-;/m0./s1
InChIKeyAWFNXUWJDIVELQ-LMOVPXPDSA-N
MW513.68 g/mol
LogP2.36
Rot. Bonds18

About ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid

ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid (PubChem CID 6451753) has the molecular formula C25H47N5O6 and a molecular weight of 513.68 g/mol. Its IUPAC name is ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
PubChem CID6451753
Molecular FormulaC25H47N5O6
Molecular Weight513.68 g/mol
Exact Mass513.35
IUPAC Nameethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C1CCC(C(=O)O)N1
InChIInChI=1S/C20H40N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;7-4-2-1-3(6-4)5(8)9/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);3H,1-2H2,(H,6,7)(H,8,9)/t17-;/m0./s1
InChIKeyAWFNXUWJDIVELQ-LMOVPXPDSA-N
XLogP2.36
TPSA186.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 20841626
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 18605711
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid (CID 6451753) is ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid is CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C1CCC(C(=O)O)N1.
What is the InChIKey of ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is AWFNXUWJDIVELQ-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H40N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;7-4-2-1-3(6-4)5(8)9/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);3H,1-2H2,(H,6,7)(H,8,9)/t17-;/m0./s1.
What are the key properties of ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid?
ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 513.68 g/mol, XLogP of 2.36, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6451753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).