tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C35H46F2N6O8S — CID 57415000

IUPACtert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C35H46F2N6O8S/c1-20-29(39-25-11-8-7-10-24(25)38-20)50-22-16-27-28(44)41-35(31(46)42-52(48,49)23-13-14-23)18-21(35)17-34(36,37)15-9-5-6-12-26(30(45)43(27)19-22)40-32(47)51-33(2,3)4/h7-8,10-11,21-23,26-27H,5-6,9,12-19H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t21-,22-,26+,27+,35-/m1/s1
InChIKeyFNTGNEYECQKTPV-TVTWNFEKSA-N
MW748.85 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 57415000) has the molecular formula C35H46F2N6O8S and a molecular weight of 748.85 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID57415000
Molecular FormulaC35H46F2N6O8S
Molecular Weight748.85 g/mol
Exact Mass748.31
IUPAC Nametert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
InChIInChI=1S/C35H46F2N6O8S/c1-20-29(39-25-11-8-7-10-24(25)38-20)50-22-16-27-28(44)41-35(31(46)42-52(48,49)23-13-14-23)18-21(35)17-34(36,37)15-9-5-6-12-26(30(45)43(27)19-22)40-32(47)51-33(2,3)4/h7-8,10-11,21-23,26-27H,5-6,9,12-19H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t21-,22-,26+,27+,35-/m1/s1
InChIKeyFNTGNEYECQKTPV-TVTWNFEKSA-N
XLogP3.65
TPSA185.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.85
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 57415125
14-amino-N-cyclopropylsulfonyl-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 77459484
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57415001
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-8,8-difluoro-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
CID 57415626
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethylquinoxalin-2-yl)oxy-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57415255
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123189193
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 23634438
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(3-methoxyanilino)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24812077
tert-butyl N-[(1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-2,15-dioxo-4-[(1-propylcyclopropyl)sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 58798594
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
tert-butyl N-[(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 91305679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 57415000) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is Cc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is FNTGNEYECQKTPV-TVTWNFEKSA-N. The full InChI is InChI=1S/C35H46F2N6O8S/c1-20-29(39-25-11-8-7-10-24(25)38-20)50-22-16-27-28(44)41-35(31(46)42-52(48,49)23-13-14-23)18-21(35)17-34(36,37)15-9-5-6-12-26(30(45)43(27)19-22)40-32(47)51-33(2,3)4/h7-8,10-11,21-23,26-27H,5-6,9,12-19H2,1-4H3,(H,40,47)(H,41,44)(H,42,46)/t21-,22-,26+,27+,35-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 748.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-8,8-difluoro-18-(3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 57415000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).