tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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

C124H138F3N15O27S6 — CID 158175931

IUPACtert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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
SMILESCOc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)cc(-c3cccs3)nc12.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccccc3c2n1.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1
InChIInChI=1S/C43H49N5O9S2.C42H49N5O9S2.C39H40F3N5O9S2/c1-25-19-20-58-38(25)32-22-35(37-36(44-32)30-14-9-10-16-34(30)57-37)55-28-21-33-39(49)46-43(41(51)47-59(53,54)29-17-18-29)23-26(43)11-5-3-2-4-6-15-31(40(50)48(33)24-28)45-42(52)56-27-12-7-8-13-27;1-24-18-19-57-36(24)30-21-33(35-34(43-30)28-13-10-11-15-32(28)55-35)54-26-20-31-37(48)45-42(39(50)46-58(52,53)27-16-17-27)22-25(42)12-8-6-5-7-9-14-29(38(49)47(31)23-26)44-40(51)56-41(2,3)4;1-54-22-11-14-25-29(17-22)56-33-30(18-27(43-32(25)33)31-10-7-15-57-31)55-23-16-28-34(48)45-38(36(50)46-58(52,53)24-12-13-24)19-21(38)8-5-3-2-4-6-9-26(35(49)47(28)20-23)44-37(51)39(40,41)42/h5,9-11,14,16,19-20,22,26-29,31,33H,2-4,6-8,12-13,15,17-18,21,23-24H2,1H3,(H,45,52)(H,46,49)(H,47,51);8,10-13,15,18-19,21,25-27,29,31H,5-7,9,14,16-17,20,22-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);5,7-8,10-11,14-15,17-18,21,23-24,26,28H,2-4,6,9,12-13,16,19-20H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b11-5-;12-8-;8-5-/t26-,28-,31+,33+,43-;25-,26-,29+,31+,42-;21-,23-,26+,28+,38-/m111/s1
InChIKeyFXZPEGVLXTUANG-LARFRUCHSA-N
MW2519.94 g/mol
LogP17.79
Rot. Bonds23

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 (PubChem CID 158175931) has the molecular formula C124H138F3N15O27S6 and a molecular weight of 2519.94 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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
PubChem CID158175931
Molecular FormulaC124H138F3N15O27S6
Molecular Weight2519.94 g/mol
Exact Mass2517.82
IUPAC Nametert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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
SMILESCOc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)cc(-c3cccs3)nc12.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccccc3c2n1.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1
InChIInChI=1S/C43H49N5O9S2.C42H49N5O9S2.C39H40F3N5O9S2/c1-25-19-20-58-38(25)32-22-35(37-36(44-32)30-14-9-10-16-34(30)57-37)55-28-21-33-39(49)46-43(41(51)47-59(53,54)29-17-18-29)23-26(43)11-5-3-2-4-6-15-31(40(50)48(33)24-28)45-42(52)56-27-12-7-8-13-27;1-24-18-19-57-36(24)30-21-33(35-34(43-30)28-13-10-11-15-32(28)55-35)54-26-20-31-37(48)45-42(39(50)46-58(52,53)27-16-17-27)22-25(42)12-8-6-5-7-9-14-29(38(49)47(31)23-26)44-40(51)56-41(2,3)4;1-54-22-11-14-25-29(17-22)56-33-30(18-27(43-32(25)33)31-10-7-15-57-31)55-23-16-28-34(48)45-38(36(50)46-58(52,53)24-12-13-24)19-21(38)8-5-3-2-4-6-9-26(35(49)47(28)20-23)44-37(51)39(40,41)42/h5,9-11,14,16,19-20,22,26-29,31,33H,2-4,6-8,12-13,15,17-18,21,23-24H2,1H3,(H,45,52)(H,46,49)(H,47,51);8,10-13,15,18-19,21,25-27,29,31H,5-7,9,14,16-17,20,22-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);5,7-8,10-11,14-15,17-18,21,23-24,26,28H,2-4,6,9,12-13,16,19-20H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b11-5-;12-8-;8-5-/t26-,28-,31+,33+,43-;25-,26-,29+,31+,42-;21-,23-,26+,28+,38-/m111/s1
InChIKeyFXZPEGVLXTUANG-LARFRUCHSA-N
XLogP17.79
TPSA558.72 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002519.94
LogP ≤ 517.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

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-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 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-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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?
The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 (CID 158175931) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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.
What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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?
The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 is COc1ccc2c(c1)oc1c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N4C3)cc(-c3cccs3)nc12.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2oc3ccccc3c2n1.Cc1ccsc1-c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1.
What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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?
The InChIKey is FXZPEGVLXTUANG-LARFRUCHSA-N. The full InChI is InChI=1S/C43H49N5O9S2.C42H49N5O9S2.C39H40F3N5O9S2/c1-25-19-20-58-38(25)32-22-35(37-36(44-32)30-14-9-10-16-34(30)57-37)55-28-21-33-39(49)46-43(41(51)47-59(53,54)29-17-18-29)23-26(43)11-5-3-2-4-6-15-31(40(50)48(33)24-28)45-42(52)56-27-12-7-8-13-27;1-24-18-19-57-36(24)30-21-33(35-34(43-30)28-13-10-11-15-32(28)55-35)54-26-20-31-37(48)45-42(39(50)46-58(52,53)27-16-17-27)22-25(42)12-8-6-5-7-9-14-29(38(49)47(31)23-26)44-40(51)56-41(2,3)4;1-54-22-11-14-25-29(17-22)56-33-30(18-27(43-32(25)33)31-10-7-15-57-31)55-23-16-28-34(48)45-38(36(50)46-58(52,53)24-12-13-24)19-21(38)8-5-3-2-4-6-9-26(35(49)47(28)20-23)44-37(51)39(40,41)42/h5,9-11,14,16,19-20,22,26-29,31,33H,2-4,6-8,12-13,15,17-18,21,23-24H2,1H3,(H,45,52)(H,46,49)(H,47,51);8,10-13,15,18-19,21,25-27,29,31H,5-7,9,14,16-17,20,22-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);5,7-8,10-11,14-15,17-18,21,23-24,26,28H,2-4,6,9,12-13,16,19-20H2,1H3,(H,44,51)(H,45,48)(H,46,50)/b11-5-;12-8-;8-5-/t26-,28-,31+,33+,43-;25-,26-,29+,31+,42-;21-,23-,26+,28+,38-/m111/s1.
What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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?
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 has a molecular weight of 2519.94 g/mol, XLogP of 17.79, 23 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methylthiophen-2-yl)-[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-[(7-methoxy-2-thiophen-2-yl-[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 is sourced from PubChem (CID 158175931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).