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

C21H34N4O3 — CID 139764089

IUPACbenzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1
InChIInChI=1S/C21H34N4O3/c1-2-3-4-5-9-14-19(26)25-18(13-10-15-24-21(22)23)20(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3,(H,25,26)(H4,22,23,24)/t18-/m0/s1
InChIKeyDMOILKKSTSFPOA-SFHVURJKSA-N
MW390.53 g/mol
LogP2.63
Rot. Bonds14

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

benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate (PubChem CID 139764089) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
PubChem CID139764089
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Namebenzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
SMILESCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1
InChIInChI=1S/C21H34N4O3/c1-2-3-4-5-9-14-19(26)25-18(13-10-15-24-21(22)23)20(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3,(H,25,26)(H4,22,23,24)/t18-/m0/s1
InChIKeyDMOILKKSTSFPOA-SFHVURJKSA-N
XLogP2.63
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.63
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

benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
(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 benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate (CID 139764089) is benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate is CCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
The InChIKey is DMOILKKSTSFPOA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-2-3-4-5-9-14-19(26)25-18(13-10-15-24-21(22)23)20(27)28-16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3,(H,25,26)(H4,22,23,24)/t18-/m0/s1.
What are the key properties of benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate?
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate has a molecular weight of 390.53 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate is sourced from PubChem (CID 139764089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).