tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H56N6O9S — CID 90128187

IUPACtert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C3CC3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N6O9S/c1-7-24-18-23(2)10-8-9-11-26-21-41(26,38(50)46-57(52,53)29-15-16-29)45-35(48)32-20-28(22-47(32)37(49)34(24)44-39(51)56-40(3,4)5)55-36-33(25-12-13-25)42-30-17-14-27(54-6)19-31(30)43-36/h9,11,14,17,19,23-26,28-29,32,34H,7-8,10,12-13,15-16,18,20-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t23-,24-,26-,28-,32+,34+,41-/m1/s1
InChIKeyKHEFAZCWWBTFKH-NTGRRTGNSA-N
MW809.00 g/mol
LogP4.64
Rot. Bonds9

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90128187) has the molecular formula C41H56N6O9S and a molecular weight of 809.00 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID90128187
Molecular FormulaC41H56N6O9S
Molecular Weight809.00 g/mol
Exact Mass808.38
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C3CC3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H56N6O9S/c1-7-24-18-23(2)10-8-9-11-26-21-41(26,38(50)46-57(52,53)29-15-16-29)45-35(48)32-20-28(22-47(32)37(49)34(24)44-39(51)56-40(3,4)5)55-36-33(25-12-13-25)42-30-17-14-27(54-6)19-31(30)43-36/h9,11,14,17,19,23-26,28-29,32,34H,7-8,10,12-13,15-16,18,20-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t23-,24-,26-,28-,32+,34+,41-/m1/s1
InChIKeyKHEFAZCWWBTFKH-NTGRRTGNSA-N
XLogP4.64
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.00
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Related Compounds

ethane;molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 144609624
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430032
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[6-fluoro-7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430017
tert-butyl N-[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164622966
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430171
tert-butyl N-[(4R,6S,7Z,11R,13R,14S,18R)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005399
tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90399701
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 78320550
[1-[[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-6-methoxyisoquinolin-4-yl] hydrogen carbonate
CID 122698710
tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90399697
tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123657158
tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123687839

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90128187) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C3CC3)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is KHEFAZCWWBTFKH-NTGRRTGNSA-N. The full InChI is InChI=1S/C41H56N6O9S/c1-7-24-18-23(2)10-8-9-11-26-21-41(26,38(50)46-57(52,53)29-15-16-29)45-35(48)32-20-28(22-47(32)37(49)34(24)44-39(51)56-40(3,4)5)55-36-33(25-12-13-25)42-30-17-14-27(54-6)19-31(30)43-36/h9,11,14,17,19,23-26,28-29,32,34H,7-8,10,12-13,15-16,18,20-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t23-,24-,26-,28-,32+,34+,41-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 809.00 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-cyclopropyl-7-methoxyquinoxalin-2-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90128187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).