benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate

C44H58N4O4 — CID 102016022

IUPACbenzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
SMILESNCCCN(CCCCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C44H58N4O4/c45-29-17-35-47(43(49)51-37-41-23-9-3-10-24-41)33-13-14-34-48(44(50)52-38-42-25-11-4-12-26-42)36-18-32-46(30-15-27-39-19-5-1-6-20-39)31-16-28-40-21-7-2-8-22-40/h1-12,19-26H,13-18,27-38,45H2
InChIKeyZQORFTYDWPTLGF-UHFFFAOYSA-N
MW706.97 g/mol
LogP8.35
Rot. Bonds24

About benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate

benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate (PubChem CID 102016022) has the molecular formula C44H58N4O4 and a molecular weight of 706.97 g/mol. Its IUPAC name is benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
PubChem CID102016022
Molecular FormulaC44H58N4O4
Molecular Weight706.97 g/mol
Exact Mass706.45
IUPAC Namebenzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
SMILESNCCCN(CCCCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C44H58N4O4/c45-29-17-35-47(43(49)51-37-41-23-9-3-10-24-41)33-13-14-34-48(44(50)52-38-42-25-11-4-12-26-42)36-18-32-46(30-15-27-39-19-5-1-6-20-39)31-16-28-40-21-7-2-8-22-40/h1-12,19-26H,13-18,27-38,45H2
InChIKeyZQORFTYDWPTLGF-UHFFFAOYSA-N
XLogP8.35
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.97
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
N'-ethyl-N'-(3-phenylpropyl)propane-1,3-diamine
CID 43137195
4-[3-aminopropyl(phenylmethoxycarbonyl)amino]butyl-[4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamic acid
CID 67268995
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
N'-phenyl-N'-(4-phenylbutyl)propane-1,3-diamine
CID 114333029
6-phenyl-N,N-bis(6-phenylhexyl)hexan-1-amine
CID 21451220
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate?
The IUPAC name of benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate (CID 102016022) is benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate.
What is the SMILES notation for benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate?
The canonical SMILES for benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate is NCCCN(CCCCN(CCCN(CCCc1ccccc1)CCCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate?
The InChIKey is ZQORFTYDWPTLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N4O4/c45-29-17-35-47(43(49)51-37-41-23-9-3-10-24-41)33-13-14-34-48(44(50)52-38-42-25-11-4-12-26-42)36-18-32-46(30-15-27-39-19-5-1-6-20-39)31-16-28-40-21-7-2-8-22-40/h1-12,19-26H,13-18,27-38,45H2.
What are the key properties of benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate?
benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate has a molecular weight of 706.97 g/mol, XLogP of 8.35, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 102016022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).