(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid

C27H55N5O4 — CID 160629894

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H41NO2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h20H,2-19H2,1H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t20-;4-/m00/s1
InChIKeyRHUARSYGAJSCHM-HKWFEGLRSA-N
MW513.77 g/mol
LogP4.47
Rot. Bonds21

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid (PubChem CID 160629894) has the molecular formula C27H55N5O4 and a molecular weight of 513.77 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
PubChem CID160629894
Molecular FormulaC27H55N5O4
Molecular Weight513.77 g/mol
Exact Mass513.43
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C21H41NO2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h20H,2-19H2,1H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t20-;4-/m00/s1
InChIKeyRHUARSYGAJSCHM-HKWFEGLRSA-N
XLogP4.47
TPSA168.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.77
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
CID 172742310
CID 172742310
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
5-(diaminomethylideneamino)-2-[(1-propylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 23184420
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70459466
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2S)-1-propylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67785488
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid (CID 160629894) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCCN1CCC[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid?
The InChIKey is RHUARSYGAJSCHM-HKWFEGLRSA-N. The full InChI is InChI=1S/C21H41NO2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24;7-4(5(11)12)2-1-3-10-6(8)9/h20H,2-19H2,1H3,(H,23,24);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t20-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid has a molecular weight of 513.77 g/mol, XLogP of 4.47, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).