(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride

C24H48Cl2N4O3 — CID 155558730

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.Cl
InChIInChI=1S/C24H46N4O3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26;;/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27);2*1H/b10-9-;;/t21-;;/m0../s1
InChIKeyARYBZHNTGZMQTD-SPEXKWLKSA-N
MW511.58 g/mol
LogP5.49
Rot. Bonds21

About (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride

(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride (PubChem CID 155558730) has the molecular formula C24H48Cl2N4O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
PubChem CID155558730
Molecular FormulaC24H48Cl2N4O3
Molecular Weight511.58 g/mol
Exact Mass510.31
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.Cl
InChIInChI=1S/C24H46N4O3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26;;/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27);2*1H/b10-9-;;/t21-;;/m0../s1
InChIKeyARYBZHNTGZMQTD-SPEXKWLKSA-N
XLogP5.49
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride with MolForge

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Related Compounds

N-Oleoyl glutamine
CID 52922072
(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155547990
(2R)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride
CID 155551564
(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride
CID 155558759
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;hydrochloride
CID 155563302
(2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
CID 155566448
N-(9,12-octadecadienoyl)-glutamine
CID 76970188
(2S)-5-amino-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 87997195
N-palmitoleyl glutamine
CID 100937253
N-(9Z,12Z,15Z-octadecatrienoyl)-glutamine
CID 20832333
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155557562

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride (CID 155558730) is (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.Cl.Cl.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride?
The InChIKey is ARYBZHNTGZMQTD-SPEXKWLKSA-N. The full InChI is InChI=1S/C24H46N4O3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26;;/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27);2*1H/b10-9-;;/t21-;;/m0../s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride?
(2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride has a molecular weight of 511.58 g/mol, XLogP of 5.49, 21 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid;dihydrochloride is sourced from PubChem (CID 155558730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).