butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate

C18H36N4O3 — CID 139763938

IUPACbutyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCC
InChIInChI=1S/C18H36N4O3/c1-3-5-7-8-9-12-16(23)22-15(11-10-13-21-18(19)20)17(24)25-14-6-4-2/h15H,3-14H2,1-2H3,(H,22,23)(H4,19,20,21)/t15-/m0/s1
InChIKeyDHYHZRUYTCPANN-HNNXBMFYSA-N
MW356.51 g/mol
LogP2.23
Rot. Bonds15

About butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate

butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate (PubChem CID 139763938) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate.

Molecular Properties

Compound Namebutyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
PubChem CID139763938
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Namebutyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCC
InChIInChI=1S/C18H36N4O3/c1-3-5-7-8-9-12-16(23)22-15(11-10-13-21-18(19)20)17(24)25-14-6-4-2/h15H,3-14H2,1-2H3,(H,22,23)(H4,19,20,21)/t15-/m0/s1
InChIKeyDHYHZRUYTCPANN-HNNXBMFYSA-N
XLogP2.23
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
CID 178056319
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The IUPAC name of butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate (CID 139763938) is butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate.
What is the SMILES notation for butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The canonical SMILES for butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate is CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The InChIKey is DHYHZRUYTCPANN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-3-5-7-8-9-12-16(23)22-15(11-10-13-21-18(19)20)17(24)25-14-6-4-2/h15H,3-14H2,1-2H3,(H,22,23)(H4,19,20,21)/t15-/m0/s1.
What are the key properties of butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate has a molecular weight of 356.51 g/mol, XLogP of 2.23, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate is sourced from PubChem (CID 139763938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).