benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride

C21H34ClN5O5 — CID 19883649

IUPACbenzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
SMILESCl.NC(N)=NCCCCCC(=O)NCC(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33N5O5.ClH/c22-21(23)25-12-6-2-5-10-18(28)26-14-17(27)20(30)24-13-7-11-19(29)31-15-16-8-3-1-4-9-16;/h1,3-4,8-9,17,27H,2,5-7,10-15H2,(H,24,30)(H,26,28)(H4,22,23,25);1H
InChIKeyWWSAHWXDRGMYDG-UHFFFAOYSA-N
MW471.99 g/mol
LogP0.36
Rot. Bonds15

About benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride

benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride (PubChem CID 19883649) has the molecular formula C21H34ClN5O5 and a molecular weight of 471.99 g/mol. Its IUPAC name is benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
PubChem CID19883649
Molecular FormulaC21H34ClN5O5
Molecular Weight471.99 g/mol
Exact Mass471.22
IUPAC Namebenzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
SMILESCl.NC(N)=NCCCCCC(=O)NCC(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33N5O5.ClH/c22-21(23)25-12-6-2-5-10-18(28)26-14-17(27)20(30)24-13-7-11-19(29)31-15-16-8-3-1-4-9-16;/h1,3-4,8-9,17,27H,2,5-7,10-15H2,(H,24,30)(H,26,28)(H4,22,23,25);1H
InChIKeyWWSAHWXDRGMYDG-UHFFFAOYSA-N
XLogP0.36
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 19883625
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl 3-(4-aminobutanoylamino)-2-hydroxypropanoate
CID 150423836
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride?
The IUPAC name of benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride (CID 19883649) is benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride.
What is the SMILES notation for benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride?
The canonical SMILES for benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride is Cl.NC(N)=NCCCCCC(=O)NCC(O)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride?
The InChIKey is WWSAHWXDRGMYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5.ClH/c22-21(23)25-12-6-2-5-10-18(28)26-14-17(27)20(30)24-13-7-11-19(29)31-15-16-8-3-1-4-9-16;/h1,3-4,8-9,17,27H,2,5-7,10-15H2,(H,24,30)(H,26,28)(H4,22,23,25);1H.
What are the key properties of benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride?
benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride has a molecular weight of 471.99 g/mol, XLogP of 0.36, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 19883649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).