tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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

C118H128F3N15O29S4 — CID 159232088

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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 (PubChem CID 159232088) has the molecular formula C118H128F3N15O29S4 and a molecular weight of 2405.66 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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
• PubChem CID: 159232088
• Molecular Formula: C118H128F3N15O29S4
• Molecular Weight: 2405.66 g/mol
• Exact Mass: 2403.78
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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
• SMILES: 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(-c4ccco4)nc4c3oc3ccccc34)CN2C1=O.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)OC(C)(C)C)C(=O)N4C3)cc(-c3cccs3)nc12.O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H](Oc3cc(-c4ccco4)nc4c3oc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C42H49N5O10S2.C38H38F3N5O9S.C38H41N5O10S/c1-41(2,3)57-40(51)44-29-12-9-7-5-6-8-11-24-22-42(24,39(50)46-59(52,53)27-15-16-27)45-37(48)31-19-26(23-47(31)38(29)49)55-33-21-30(34-13-10-18-58-34)43-35-28-17-14-25(54-4)20-32(28)56-36(33)35;39-38(40,41)36(50)43-25-11-5-3-1-2-4-9-21-19-37(21,35(49)45-56(51,52)23-14-15-23)44-33(47)27-17-22(20-46(27)34(25)48)54-30-18-26(29-13-8-16-53-29)42-31-24-10-6-7-12-28(24)55-32(30)31;1-50-37(47)40-26-12-6-4-2-3-5-10-22-20-38(22,36(46)42-54(48,49)24-15-16-24)41-34(44)28-18-23(21-43(28)35(26)45)52-31-19-27(30-14-9-17-51-30)39-32-25-11-7-8-13-29(25)53-33(31)32/h8,10-11,13-14,17-18,20-21,24,26-27,29,31H,5-7,9,12,15-16,19,22-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);4,6-10,12-13,16,18,21-23,25,27H,1-3,5,11,14-15,17,19-20H2,(H,43,50)(H,44,47)(H,45,49);5,7-11,13-14,17,19,22-24,26,28H,2-4,6,12,15-16,18,20-21H2,1H3,(H,40,47)(H,41,44)(H,42,46)/b11-8-;9-4-;10-5-/t24-,26-,29+,31+,42-;21-,22-,25+,27+,37-;22-,23-,26+,28+,38-/m111/s1
• InChIKey: KTALJEHWWGOXCP-CMEOXHNISA-N
• XLogP: 14.92
• TPSA: 585.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2405.66
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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 (CID 159232088) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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 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(-c4ccco4)nc4c3oc3ccccc34)CN2C1=O.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)OC(C)(C)C)C(=O)N4C3)cc(-c3cccs3)nc12.O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](NC(=O)C(F)(F)F)C(=O)N2C[C@H](Oc3cc(-c4ccco4)nc4c3oc3ccccc34)C[C@@H]12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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?

The InChIKey is KTALJEHWWGOXCP-CMEOXHNISA-N. The full InChI is InChI=1S/C42H49N5O10S2.C38H38F3N5O9S.C38H41N5O10S/c1-41(2,3)57-40(51)44-29-12-9-7-5-6-8-11-24-22-42(24,39(50)46-59(52,53)27-15-16-27)45-37(48)31-19-26(23-47(31)38(29)49)55-33-21-30(34-13-10-18-58-34)43-35-28-17-14-25(54-4)20-32(28)56-36(33)35;39-38(40,41)36(50)43-25-11-5-3-1-2-4-9-21-19-37(21,35(49)45-56(51,52)23-14-15-23)44-33(47)27-17-22(20-46(27)34(25)48)54-30-18-26(29-13-8-16-53-29)42-31-24-10-6-7-12-28(24)55-32(30)31;1-50-37(47)40-26-12-6-4-2-3-5-10-22-20-38(22,36(46)42-54(48,49)24-15-16-24)41-34(44)28-18-23(21-43(28)35(26)45)52-31-19-27(30-14-9-17-51-30)39-32-25-11-7-8-13-29(25)53-33(31)32/h8,10-11,13-14,17-18,20-21,24,26-27,29,31H,5-7,9,12,15-16,19,22-23H2,1-4H3,(H,44,51)(H,45,48)(H,46,50);4,6-10,12-13,16,18,21-23,25,27H,1-3,5,11,14-15,17,19-20H2,(H,43,50)(H,44,47)(H,45,49);5,7-11,13-14,17,19,22-24,26,28H,2-4,6,12,15-16,18,20-21H2,1H3,(H,40,47)(H,41,44)(H,42,46)/b11-8-;9-4-;10-5-/t24-,26-,29+,31+,42-;21-,22-,25+,27+,37-;22-,23-,26+,28+,38-/m111/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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 has a molecular weight of 2405.66 g/mol, XLogP of 14.92, 22 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-[(7-methoxy-2-thiophen-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-[[2-(furan-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;methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(furan-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 is sourced from PubChem (CID 159232088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).