benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate

C32H39N3O6S — CID 22475453

IUPACbenzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate
SMILESCC(=O)c1cccc(C(N(CCCc2ccccc2)C(=O)N(CCC(C)C)C(=O)OCc2ccccc2)S(N)(=O)=O)c1
InChIInChI=1S/C32H39N3O6S/c1-24(2)19-21-35(32(38)41-23-27-14-8-5-9-15-27)31(37)34(20-11-16-26-12-6-4-7-13-26)30(42(33,39)40)29-18-10-17-28(22-29)25(3)36/h4-10,12-15,17-18,22,24,30H,11,16,19-21,23H2,1-3H3,(H2,33,39,40)
InChIKeyBXKKYXFFGQKUEB-UHFFFAOYSA-N
MW593.75 g/mol
LogP5.92
Rot. Bonds13

About benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate

benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate (PubChem CID 22475453) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate
PubChem CID22475453
Molecular FormulaC32H39N3O6S
Molecular Weight593.75 g/mol
Exact Mass593.26
IUPAC Namebenzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate
SMILESCC(=O)c1cccc(C(N(CCCc2ccccc2)C(=O)N(CCC(C)C)C(=O)OCc2ccccc2)S(N)(=O)=O)c1
InChIInChI=1S/C32H39N3O6S/c1-24(2)19-21-35(32(38)41-23-27-14-8-5-9-15-27)31(37)34(20-11-16-26-12-6-4-7-13-26)30(42(33,39)40)29-18-10-17-28(22-29)25(3)36/h4-10,12-15,17-18,22,24,30H,11,16,19-21,23H2,1-3H3,(H2,33,39,40)
InChIKeyBXKKYXFFGQKUEB-UHFFFAOYSA-N
XLogP5.92
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(1-amino-3-phenylpropyl)phenyl]ethanone
CID 75598820
benzyl N-[[4-[furan-2-yl(methyl)carbamoyl]-1,3-oxazole-2-carbonyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate
CID 18517878
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 118973547
[3-[3-[3,3-diphenylpropyl-(3-sulfamoylbenzoyl)amino]propyl]phenyl] acetate
CID 91384180
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-phenylbutanamide
CID 114928129
benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
CID 102016022
benzyl N-(2-phenylethyl)-N-propylcarbamate
CID 141214561
benzyl N,N-dimethylcarbamate
CID 12963450
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate (CID 22475453) is benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate is CC(=O)c1cccc(C(N(CCCc2ccccc2)C(=O)N(CCC(C)C)C(=O)OCc2ccccc2)S(N)(=O)=O)c1.
What is the InChIKey of benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate?
The InChIKey is BXKKYXFFGQKUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6S/c1-24(2)19-21-35(32(38)41-23-27-14-8-5-9-15-27)31(37)34(20-11-16-26-12-6-4-7-13-26)30(42(33,39)40)29-18-10-17-28(22-29)25(3)36/h4-10,12-15,17-18,22,24,30H,11,16,19-21,23H2,1-3H3,(H2,33,39,40).
What are the key properties of benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate?
benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate has a molecular weight of 593.75 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3-acetylphenyl)-sulfamoylmethyl]-(3-phenylpropyl)carbamoyl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 22475453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).