benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride

C21H34ClN5O5 — CID 19883625

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

About benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride

benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride (PubChem CID 19883625) has the molecular formula C21H34ClN5O5 and a molecular weight of 471.99 g/mol. Its IUPAC name is benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
PubChem CID19883625
Molecular FormulaC21H34ClN5O5
Molecular Weight471.99 g/mol
Exact Mass471.22
IUPAC Namebenzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
SMILESCl.NC(N)=NCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33N5O5.ClH/c22-21(23)25-11-6-2-5-9-18(28)26-14-17(27)13-19(29)24-12-10-20(30)31-15-16-7-3-1-4-8-16;/h1,3-4,7-8,17,27H,2,5-6,9-15H2,(H,24,29)(H,26,28)(H4,22,23,25);1H
InChIKeySPRITLVCUOKKGP-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'}

Analyze benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
CID 19883649
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 70399223
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 (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
CID 10836677
6-(diaminomethylideneamino)-N-[4-[[2-(4-fluorophenyl)acetyl]amino]butyl]hexanamide
CID 10595892
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride?
The IUPAC name of benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride (CID 19883625) is benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride is Cl.NC(N)=NCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride?
The InChIKey is SPRITLVCUOKKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5.ClH/c22-21(23)25-11-6-2-5-9-18(28)26-14-17(27)13-19(29)24-12-10-20(30)31-15-16-7-3-1-4-8-16;/h1,3-4,7-8,17,27H,2,5-6,9-15H2,(H,24,29)(H,26,28)(H4,22,23,25);1H.
What are the key properties of benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride?
benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;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 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 19883625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).