benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate

C54H100N12O14 — CID 56954212

IUPACbenzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
SMILESCN(CCCN)CCCNC(=O)OCC(C)(COC(=O)NCCCN(C)CCCN)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C54H100N12O14/c1-52(45(67)74-37-44-19-9-8-10-20-44,38-75-46(68)53(2,40-77-48(70)59-25-15-33-63(4)29-11-21-55)41-78-49(71)60-26-16-34-64(5)30-12-22-56)39-76-47(69)54(3,42-79-50(72)61-27-17-35-65(6)31-13-23-57)43-80-51(73)62-28-18-36-66(7)32-14-24-58/h8-10,19-20H,11-18,21-43,55-58H2,1-7H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)
InChIKeyLIYUNWFNBGPRCS-UHFFFAOYSA-N
MW1141.46 g/mol
LogP1.42
Rot. Bonds45

About benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate

benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate (PubChem CID 56954212) has the molecular formula C54H100N12O14 and a molecular weight of 1141.46 g/mol. Its IUPAC name is benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
PubChem CID56954212
Molecular FormulaC54H100N12O14
Molecular Weight1141.46 g/mol
Exact Mass1140.75
IUPAC Namebenzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate
SMILESCN(CCCN)CCCNC(=O)OCC(C)(COC(=O)NCCCN(C)CCCN)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)C(=O)OCc1ccccc1
InChIInChI=1S/C54H100N12O14/c1-52(45(67)74-37-44-19-9-8-10-20-44,38-75-46(68)53(2,40-77-48(70)59-25-15-33-63(4)29-11-21-55)41-78-49(71)60-26-16-34-64(5)30-12-22-56)39-76-47(69)54(3,42-79-50(72)61-27-17-35-65(6)31-13-23-57)43-80-51(73)62-28-18-36-66(7)32-14-24-58/h8-10,19-20H,11-18,21-43,55-58H2,1-7H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73)
InChIKeyLIYUNWFNBGPRCS-UHFFFAOYSA-N
XLogP1.42
TPSA349.26 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.46
LogP ≤ 51.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate with MolForge

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Related Compounds

benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
ethyl 2-[3-aminopropyl(phenylmethoxycarbonyl)amino]propanoate;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-phenylmethoxycarbonylamino]propanoate
CID 159668272
[1-[3-(heptadecanoylamino)propyl]triazol-4-yl]methyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate;octahydrochloride
CID 56954300
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate (CID 56954212) is benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate is CN(CCCN)CCCNC(=O)OCC(C)(COC(=O)NCCCN(C)CCCN)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)NCCCN(C)CCCN)COC(=O)NCCCN(C)CCCN)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate?
The InChIKey is LIYUNWFNBGPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100N12O14/c1-52(45(67)74-37-44-19-9-8-10-20-44,38-75-46(68)53(2,40-77-48(70)59-25-15-33-63(4)29-11-21-55)41-78-49(71)60-26-16-34-64(5)30-12-22-56)39-76-47(69)54(3,42-79-50(72)61-27-17-35-65(6)31-13-23-57)43-80-51(73)62-28-18-36-66(7)32-14-24-58/h8-10,19-20H,11-18,21-43,55-58H2,1-7H3,(H,59,70)(H,60,71)(H,61,72)(H,62,73).
What are the key properties of benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate?
benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate has a molecular weight of 1141.46 g/mol, XLogP of 1.42, 45 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxy]-2-[3-[3-aminopropyl(methyl)amino]propylcarbamoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 56954212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).