tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate

C29H35FN4O7S — CID 122582418

IUPACtert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(=O)CNC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H35FN4O7S/c1-29(2,3)41-28(37)33-16-24(35)32-12-13-34(42(5,38)39)22-15-23-21(14-20(22)17-6-7-17)25(27(36)31-4)26(40-23)18-8-10-19(30)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyRPDLKRZIUYRYSV-UHFFFAOYSA-N
MW602.69 g/mol
LogP3.88
Rot. Bonds10

About tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 122582418) has the molecular formula C29H35FN4O7S and a molecular weight of 602.69 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
PubChem CID122582418
Molecular FormulaC29H35FN4O7S
Molecular Weight602.69 g/mol
Exact Mass602.22
IUPAC Nametert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(=O)CNC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C29H35FN4O7S/c1-29(2,3)41-28(37)33-16-24(35)32-12-13-34(42(5,38)39)22-15-23-21(14-20(22)17-6-7-17)25(27(36)31-4)26(40-23)18-8-10-19(30)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3,(H,31,36)(H,32,35)(H,33,37)
InChIKeyRPDLKRZIUYRYSV-UHFFFAOYSA-N
XLogP3.88
TPSA147.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
tert-butyl 2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetate
CID 122573330
tert-butyl 5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoate;5-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]pentoxy]pentanoic acid
CID 157307967
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
3-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxymethyl]benzoic acid
CID 122573180
methyl 4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]-3-methylbenzoate
CID 122582610
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 158180134
4-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxymethyl]naphthalene-1-carboxylic acid
CID 122573336
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate (CID 122582418) is tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCNC(=O)CNC(=O)OC(C)(C)C)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is RPDLKRZIUYRYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O7S/c1-29(2,3)41-28(37)33-16-24(35)32-12-13-34(42(5,38)39)22-15-23-21(14-20(22)17-6-7-17)25(27(36)31-4)26(40-23)18-8-10-19(30)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3,(H,31,36)(H,32,35)(H,33,37).
What are the key properties of tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 602.69 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 122582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).