tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C129H144F3N15O29S3 — CID 158266930

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C)cc4)nc4c3oc3ccc(OC)cc34)CN2C1=O.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1
InChIInChI=1S/C45H53N5O10S.C42H44F3N5O9S.C42H47N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4;1-23-10-12-24(13-11-23)31-20-34(36-35(46-31)29-18-26(57-2)14-17-33(29)59-36)58-27-19-32-37(51)48-41(39(53)49-60(55,56)28-15-16-28)21-25(41)8-6-4-3-5-7-9-30(38(52)50(32)22-27)47-40(54)42(43,44)45;1-24-11-13-25(14-12-24)32-21-35(37-36(43-32)30-19-27(54-2)15-18-34(30)57-37)56-28-20-33-38(48)45-42(40(50)46-58(52,53)29-16-17-29)22-26(42)9-7-5-4-6-8-10-31(44-41(51)55-3)39(49)47(33)23-28/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53);6,8,10-14,17-18,20,25,27-28,30,32H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,47,54)(H,48,51)(H,49,53);7,9,11-15,18-19,21,26,28-29,31,33H,4-6,8,10,16-17,20,22-23H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-;8-6-;9-7-/t28-,30-,33+,35+,45-;25-,27-,30+,32+,41-;26-,28-,31+,33+,42-/m111/s1
InChIKeyGIOILSGXZRQRTR-ZLYNCSMTSA-N
MW2521.84 g/mol
LogP16.62
Rot. Bonds24

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 158266930) has the molecular formula C129H144F3N15O29S3 and a molecular weight of 2521.84 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
PubChem CID158266930
Molecular FormulaC129H144F3N15O29S3
Molecular Weight2521.84 g/mol
Exact Mass2519.94
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C)cc4)nc4c3oc3ccc(OC)cc34)CN2C1=O.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1
InChIInChI=1S/C45H53N5O10S.C42H44F3N5O9S.C42H47N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4;1-23-10-12-24(13-11-23)31-20-34(36-35(46-31)29-18-26(57-2)14-17-33(29)59-36)58-27-19-32-37(51)48-41(39(53)49-60(55,56)28-15-16-28)21-25(41)8-6-4-3-5-7-9-30(38(52)50(32)22-27)47-40(54)42(43,44)45;1-24-11-13-25(14-12-24)32-21-35(37-36(43-32)30-19-27(54-2)15-18-34(30)57-37)56-28-20-33-38(48)45-42(40(50)46-58(52,53)29-16-17-29)22-26(42)9-7-5-4-6-8-10-31(44-41(51)55-3)39(49)47(33)23-28/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53);6,8,10-14,17-18,20,25,27-28,30,32H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,47,54)(H,48,51)(H,49,53);7,9,11-15,18-19,21,26,28-29,31,33H,4-6,8,10,16-17,20,22-23H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-;8-6-;9-7-/t28-,30-,33+,35+,45-;25-,27-,30+,32+,41-;26-,28-,31+,33+,42-/m111/s1
InChIKeyGIOILSGXZRQRTR-ZLYNCSMTSA-N
XLogP16.62
TPSA577.18 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002521.84
LogP ≤ 516.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 158266930) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C)cc4)nc4c3oc3ccc(OC)cc34)CN2C1=O.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1.COc1ccc2oc3c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)cc(-c4ccc(C)cc4)nc3c2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
The InChIKey is GIOILSGXZRQRTR-ZLYNCSMTSA-N. The full InChI is InChI=1S/C45H53N5O10S.C42H44F3N5O9S.C42H47N5O10S/c1-26-13-15-27(16-14-26)34-23-37(39-38(46-34)32-21-29(57-5)17-20-36(32)59-39)58-30-22-35-40(51)48-45(42(53)49-61(55,56)31-18-19-31)24-28(45)11-9-7-6-8-10-12-33(41(52)50(35)25-30)47-43(54)60-44(2,3)4;1-23-10-12-24(13-11-23)31-20-34(36-35(46-31)29-18-26(57-2)14-17-33(29)59-36)58-27-19-32-37(51)48-41(39(53)49-60(55,56)28-15-16-28)21-25(41)8-6-4-3-5-7-9-30(38(52)50(32)22-27)47-40(54)42(43,44)45;1-24-11-13-25(14-12-24)32-21-35(37-36(43-32)30-19-27(54-2)15-18-34(30)57-37)56-28-20-33-38(48)45-42(40(50)46-58(52,53)29-16-17-29)22-26(42)9-7-5-4-6-8-10-31(44-41(51)55-3)39(49)47(33)23-28/h9,11,13-17,20-21,23,28,30-31,33,35H,6-8,10,12,18-19,22,24-25H2,1-5H3,(H,47,54)(H,48,51)(H,49,53);6,8,10-14,17-18,20,25,27-28,30,32H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,47,54)(H,48,51)(H,49,53);7,9,11-15,18-19,21,26,28-29,31,33H,4-6,8,10,16-17,20,22-23H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-;8-6-;9-7-/t28-,30-,33+,35+,45-;25-,27-,30+,32+,41-;26-,28-,31+,33+,42-/m111/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 2521.84 g/mol, XLogP of 16.62, 24 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-14-[(2,2,2-trifluoroacetyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-methoxy-2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 158266930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).