cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate

C39H56N6O10S — CID 23328338

IUPACcyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4CCCCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C39H56N6O10S/c1-6-53-33-21-32(29-17-18-31(52-5)24(2)35(29)41-33)54-28-20-30-36(47)42-39(37(48)43-56(50,51)44(3)4)22-25(39)13-9-7-8-10-14-26(19-34(46)45(30)23-28)40-38(49)55-27-15-11-12-16-27/h17-18,21,25-28,30H,6-16,19-20,22-23H2,1-5H3,(H,40,49)(H,42,47)(H,43,48)/t25-,26-,28+,30-,39+/m0/s1
InChIKeyAPJJNUGSCVQNHW-JVUDMQQTSA-N
MW800.98 g/mol
LogP3.88
Rot. Bonds10

About cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate

cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate (PubChem CID 23328338) has the molecular formula C39H56N6O10S and a molecular weight of 800.98 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate
PubChem CID23328338
Molecular FormulaC39H56N6O10S
Molecular Weight800.98 g/mol
Exact Mass800.38
IUPAC Namecyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate
SMILESCCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4CCCCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C39H56N6O10S/c1-6-53-33-21-32(29-17-18-31(52-5)24(2)35(29)41-33)54-28-20-30-36(47)42-39(37(48)43-56(50,51)44(3)4)22-25(39)13-9-7-8-10-14-26(19-34(46)45(30)23-28)40-38(49)55-27-15-11-12-16-27/h17-18,21,25-28,30H,6-16,19-20,22-23H2,1-5H3,(H,40,49)(H,42,47)(H,43,48)/t25-,26-,28+,30-,39+/m0/s1
InChIKeyAPJJNUGSCVQNHW-JVUDMQQTSA-N
XLogP3.88
TPSA194.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate with MolForge

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Related Compounds

(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973547
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
3-fluoropropyl N-[(1S,4R,6R,7Z,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-13-yl]carbamate
CID 11973542
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methyl-2-prop-2-enoxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11170002
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-ethylsulfonylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11308662
(1S,4R,6S,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11262266
[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 163808135
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280
tert-butyl N-[18-[7-methoxy-8-methyl-2-(2,2,2-trifluoroethoxy)quinolin-4-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 77389561
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973655
(1S,4R,6R,7Z,13S,18R)-18-[8-chloro-2-[2-(dimethylamino)ethoxy]quinolin-4-yl]oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973540
(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2,15-dioxo-13-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11342923

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate?
The IUPAC name of cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate (CID 23328338) is cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate is CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4CCCCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2ccc(OC)c(C)c2n1.
What is the InChIKey of cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate?
The InChIKey is APJJNUGSCVQNHW-JVUDMQQTSA-N. The full InChI is InChI=1S/C39H56N6O10S/c1-6-53-33-21-32(29-17-18-31(52-5)24(2)35(29)41-33)54-28-20-30-36(47)42-39(37(48)43-56(50,51)44(3)4)22-25(39)13-9-7-8-10-14-26(19-34(46)45(30)23-28)40-38(49)55-27-15-11-12-16-27/h17-18,21,25-28,30H,6-16,19-20,22-23H2,1-5H3,(H,40,49)(H,42,47)(H,43,48)/t25-,26-,28+,30-,39+/m0/s1.
What are the key properties of cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate?
cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate has a molecular weight of 800.98 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate is sourced from PubChem (CID 23328338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).