ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride

C20H40ClN4O3- — CID 162290476

IUPACethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
SMILESCCCCCCCCCC(C)C(=O)NC(CCCN=C(N)N)C(=O)OCC.[Cl-]
InChIInChI=1S/C20H40N4O3.ClH/c1-4-6-7-8-9-10-11-13-16(3)18(25)24-17(19(26)27-5-2)14-12-15-23-20(21)22;/h16-17H,4-15H2,1-3H3,(H,24,25)(H4,21,22,23);1H/p-1
InChIKeyBZJYBYSRTJRRPE-UHFFFAOYSA-M
MW420.02 g/mol
LogP-0.13
Rot. Bonds16

About ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride

ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride (PubChem CID 162290476) has the molecular formula C20H40ClN4O3- and a molecular weight of 420.02 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
PubChem CID162290476
Molecular FormulaC20H40ClN4O3-
Molecular Weight420.02 g/mol
Exact Mass419.28
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
SMILESCCCCCCCCCC(C)C(=O)NC(CCCN=C(N)N)C(=O)OCC.[Cl-]
InChIInChI=1S/C20H40N4O3.ClH/c1-4-6-7-8-9-10-11-13-16(3)18(25)24-17(19(26)27-5-2)14-12-15-23-20(21)22;/h16-17H,4-15H2,1-3H3,(H,24,25)(H4,21,22,23);1H/p-1
InChIKeyBZJYBYSRTJRRPE-UHFFFAOYSA-M
XLogP-0.13
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.02
LogP ≤ 5-0.13
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

acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 139812042
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
19-[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]oxynonadecanoic acid
CID 59741811
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
(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 ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride (CID 162290476) is ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride is CCCCCCCCCC(C)C(=O)NC(CCCN=C(N)N)C(=O)OCC.[Cl-].
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride?
The InChIKey is BZJYBYSRTJRRPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H40N4O3.ClH/c1-4-6-7-8-9-10-11-13-16(3)18(25)24-17(19(26)27-5-2)14-12-15-23-20(21)22;/h16-17H,4-15H2,1-3H3,(H,24,25)(H4,21,22,23);1H/p-1.
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride?
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride has a molecular weight of 420.02 g/mol, XLogP of -0.13, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride is sourced from PubChem (CID 162290476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).