(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C130H142F3N15O24S3 — CID 161491018

About (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 161491018) has the molecular formula C130H142F3N15O24S3 and a molecular weight of 2451.84 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 161491018
• Molecular Formula: C130H142F3N15O24S3
• Molecular Weight: 2451.84 g/mol
• Exact Mass: 2449.95
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(=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(F)cc4)nc4c3oc3ccc(C)cc34)CN2C1=O.Cc1ccc2oc3c(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)C6CC6)C(=O)N5C4)cc(-c4ccc(F)cc4)nc3c2c1.Cc1ccc2oc3c(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)CC6CCCC6)C(=O)N5C4)cc(-c4ccc(F)cc4)nc3c2c1
• InChI: InChI=1S/C46H52FN5O8S.C43H46FN5O8S.C41H44FN5O8S/c1-27-13-20-38-34(21-27)41-42(60-38)39(24-36(49-41)29-14-16-31(47)17-15-29)59-32-23-37-43(54)50-46(45(56)51-61(57,58)33-18-19-33)25-30(46)11-5-3-2-4-6-12-35(44(55)52(37)26-32)48-40(53)22-28-9-7-8-10-28;1-24-9-18-35-31(19-24)37-38(57-35)36(21-33(45-37)25-12-14-28(44)15-13-25)56-29-20-34-40(51)47-43(42(53)48-58(54,55)30-16-17-30)22-27(43)7-5-3-2-4-6-8-32(41(52)49(34)23-29)46-39(50)26-10-11-26;1-23-10-17-34-30(18-23)36-37(55-34)35(20-32(44-36)25-11-13-27(42)14-12-25)54-28-19-33-38(49)45-41(40(51)46-56(52,53)29-15-16-29)21-26(41)8-6-4-3-5-7-9-31(43-24(2)48)39(50)47(33)22-28/h5,11,13-17,20-21,24,28,30,32-33,35,37H,2-4,6-10,12,18-19,22-23,25-26H2,1H3,(H,48,53)(H,50,54)(H,51,56);5,7,9,12-15,18-19,21,26-27,29-30,32,34H,2-4,6,8,10-11,16-17,20,22-23H2,1H3,(H,46,50)(H,47,51)(H,48,53);6,8,10-14,17-18,20,26,28-29,31,33H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-;7-5-;8-6-/t30-,32-,35+,37+,46-;27-,29-,32+,34+,43-;26-,28-,31+,33+,41-/m111/s1
• InChIKey: WFPLOUALOGUVCF-FEMCKMEASA-N
• XLogP: 16.81
• TPSA: 531.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2451.84
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 161491018) is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(=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(F)cc4)nc4c3oc3ccc(C)cc34)CN2C1=O.Cc1ccc2oc3c(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)C6CC6)C(=O)N5C4)cc(-c4ccc(F)cc4)nc3c2c1.Cc1ccc2oc3c(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)CC6CCCC6)C(=O)N5C4)cc(-c4ccc(F)cc4)nc3c2c1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is WFPLOUALOGUVCF-FEMCKMEASA-N. The full InChI is InChI=1S/C46H52FN5O8S.C43H46FN5O8S.C41H44FN5O8S/c1-27-13-20-38-34(21-27)41-42(60-38)39(24-36(49-41)29-14-16-31(47)17-15-29)59-32-23-37-43(54)50-46(45(56)51-61(57,58)33-18-19-33)25-30(46)11-5-3-2-4-6-12-35(44(55)52(37)26-32)48-40(53)22-28-9-7-8-10-28;1-24-9-18-35-31(19-24)37-38(57-35)36(21-33(45-37)25-12-14-28(44)15-13-25)56-29-20-34-40(51)47-43(42(53)48-58(54,55)30-16-17-30)22-27(43)7-5-3-2-4-6-8-32(41(52)49(34)23-29)46-39(50)26-10-11-26;1-23-10-17-34-30(18-23)36-37(55-34)35(20-32(44-36)25-11-13-27(42)14-12-25)54-28-19-33-38(49)45-41(40(51)46-56(52,53)29-15-16-29)21-26(41)8-6-4-3-5-7-9-31(43-24(2)48)39(50)47(33)22-28/h5,11,13-17,20-21,24,28,30,32-33,35,37H,2-4,6-10,12,18-19,22-23,25-26H2,1H3,(H,48,53)(H,50,54)(H,51,56);5,7,9,12-15,18-19,21,26-27,29-30,32,34H,2-4,6,8,10-11,16-17,20,22-23H2,1H3,(H,46,50)(H,47,51)(H,48,53);6,8,10-14,17-18,20,26,28-29,31,33H,3-5,7,9,15-16,19,21-22H2,1-2H3,(H,43,48)(H,45,49)(H,46,51)/b11-5-;7-5-;8-6-/t30-,32-,35+,37+,46-;27-,29-,32+,34+,43-;26-,28-,31+,33+,41-/m111/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 2451.84 g/mol, XLogP of 16.81, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-[(2-cyclopentylacetyl)amino]-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;(1S,4R,6S,7Z,14S,18R)-14-(cyclopropanecarbonylamino)-N-cyclopropylsulfonyl-18-[[2-(4-fluorophenyl)-8-methyl-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 161491018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).