benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate

C50H58N4O6 — CID 59224594

IUPACbenzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate
SMILESNc1cc(CCN(CCN(C(=O)CCN(CCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C50H58N4O6/c51-46-36-41(26-27-47(46)58-37-42-18-8-2-9-19-42)29-32-53(50(57)60-39-44-22-12-4-13-23-44)34-35-54(45-24-14-5-15-25-45)48(55)30-33-52(31-28-40-16-6-1-7-17-40)49(56)59-38-43-20-10-3-11-21-43/h1-4,6-13,16-23,26-27,36,45H,5,14-15,24-25,28-35,37-39,51H2
InChIKeyHQOOESNNWYGTPZ-UHFFFAOYSA-N
MW811.04 g/mol
LogP9.46
Rot. Bonds20

About benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate

benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate (PubChem CID 59224594) has the molecular formula C50H58N4O6 and a molecular weight of 811.04 g/mol. Its IUPAC name is benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate
PubChem CID59224594
Molecular FormulaC50H58N4O6
Molecular Weight811.04 g/mol
Exact Mass810.44
IUPAC Namebenzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate
SMILESNc1cc(CCN(CCN(C(=O)CCN(CCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C50H58N4O6/c51-46-36-41(26-27-47(46)58-37-42-18-8-2-9-19-42)29-32-53(50(57)60-39-44-22-12-4-13-23-44)34-35-54(45-24-14-5-15-25-45)48(55)30-33-52(31-28-40-16-6-1-7-17-40)49(56)59-38-43-20-10-3-11-21-43/h1-4,6-13,16-23,26-27,36,45H,5,14-15,24-25,28-35,37-39,51H2
InChIKeyHQOOESNNWYGTPZ-UHFFFAOYSA-N
XLogP9.46
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[cycloheptyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224555
benzyl N-[3-[cyclohexyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224565
3-[2-(3-methylphenyl)ethyl-phenylmethoxycarbonylamino]propanoate
CID 59360918
N-(2-chloroethyl)-N-cyclohexyl-4-phenylbutanamide
CID 63391462
N-cyclopentyl-N-(2-phenylethyl)butanamide
CID 78853681
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
N-benzyl-3-[cyclohexyl(cyclohexylcarbamoyl)amino]-N-(2-phenylethyl)propanamide
CID 42699430
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
N-cyclopentyl-N-(2-phenylethyl)-3-propan-2-yloxypropanamide
CID 78860123
(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate
CID 174428207
N-(3-aminopropyl)-N-cyclobutyl-3-phenylpropanamide
CID 102873861
[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 67545880

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate (CID 59224594) is benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate is Nc1cc(CCN(CCN(C(=O)CCN(CCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2)C(=O)OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate?
The InChIKey is HQOOESNNWYGTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4O6/c51-46-36-41(26-27-47(46)58-37-42-18-8-2-9-19-42)29-32-53(50(57)60-39-44-22-12-4-13-23-44)34-35-54(45-24-14-5-15-25-45)48(55)30-33-52(31-28-40-16-6-1-7-17-40)49(56)59-38-43-20-10-3-11-21-43/h1-4,6-13,16-23,26-27,36,45H,5,14-15,24-25,28-35,37-39,51H2.
What are the key properties of benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate?
benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate has a molecular weight of 811.04 g/mol, XLogP of 9.46, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-amino-4-phenylmethoxyphenyl)ethyl]-N-[2-[cyclohexyl-[3-[2-phenylethyl(phenylmethoxycarbonyl)amino]propanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 59224594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).