(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C118H132N18O25S6 — CID 158008125

About (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158008125) has the molecular formula C118H132N18O25S6 and a molecular weight of 2394.86 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 158008125
• Molecular Formula: C118H132N18O25S6
• Molecular Weight: 2394.86 g/mol
• Exact Mass: 2392.79
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O.CC(C)(C)C(=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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O.O=C(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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C41H46N6O9S2.C40H46N6O8S2.C37H40N6O8S2/c48-36-31-20-26(54-33-21-30(37-42-18-19-57-37)43-34-28-13-8-9-15-32(28)56-35(33)34)23-47(31)38(49)29(44-40(51)55-25-11-6-7-12-25)14-5-3-1-2-4-10-24-22-41(24,45-36)39(50)46-58(52,53)27-16-17-27;1-39(2,3)37(49)43-27-13-8-6-4-5-7-11-23-21-40(23,38(50)45-56(51,52)25-15-16-25)44-34(47)29-19-24(22-46(29)36(27)48)53-31-20-28(35-41-17-18-55-35)42-32-26-12-9-10-14-30(26)54-33(31)32;1-21(44)39-26-11-6-4-2-3-5-9-22-19-37(22,36(47)42-53(48,49)24-13-14-24)41-33(45)28-17-23(20-43(28)35(26)46)50-30-18-27(34-38-15-16-52-34)40-31-25-10-7-8-12-29(25)51-32(30)31/h4,8-10,13,15,18-19,21,24-27,29,31H,1-3,5-7,11-12,14,16-17,20,22-23H2,(H,44,51)(H,45,48)(H,46,50);7,9-12,14,17-18,20,23-25,27,29H,4-6,8,13,15-16,19,21-22H2,1-3H3,(H,43,49)(H,44,47)(H,45,50);5,7-10,12,15-16,18,22-24,26,28H,2-4,6,11,13-14,17,19-20H2,1H3,(H,39,44)(H,41,45)(H,42,47)/b10-4-;11-7-;9-5-/t24-,26-,29+,31+,41-;23-,24-,27+,29+,40-;22-,23-,26+,28+,37-/m111/s1
• InChIKey: FENWDJXRAXFVCU-VXZVJITNSA-N
• XLogP: 14.44
• TPSA: 578.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.86
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158008125) is (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O.CC(C)(C)C(=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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O.O=C(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(-c4nccs4)nc4c3oc3ccccc34)CN2C1=O)OC1CCCC1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FENWDJXRAXFVCU-VXZVJITNSA-N. The full InChI is InChI=1S/C41H46N6O9S2.C40H46N6O8S2.C37H40N6O8S2/c48-36-31-20-26(54-33-21-30(37-42-18-19-57-37)43-34-28-13-8-9-15-32(28)56-35(33)34)23-47(31)38(49)29(44-40(51)55-25-11-6-7-12-25)14-5-3-1-2-4-10-24-22-41(24,45-36)39(50)46-58(52,53)27-16-17-27;1-39(2,3)37(49)43-27-13-8-6-4-5-7-11-23-21-40(23,38(50)45-56(51,52)25-15-16-25)44-34(47)29-19-24(22-46(29)36(27)48)53-31-20-28(35-41-17-18-55-35)42-32-26-12-9-10-14-30(26)54-33(31)32;1-21(44)39-26-11-6-4-2-3-5-9-22-19-37(22,36(47)42-53(48,49)24-13-14-24)41-33(45)28-17-23(20-43(28)35(26)46)50-30-18-27(34-38-15-16-52-34)40-31-25-10-7-8-12-29(25)51-32(30)31/h4,8-10,13,15,18-19,21,24-27,29,31H,1-3,5-7,11-12,14,16-17,20,22-23H2,(H,44,51)(H,45,48)(H,46,50);7,9-12,14,17-18,20,23-25,27,29H,4-6,8,13,15-16,19,21-22H2,1-3H3,(H,43,49)(H,44,47)(H,45,50);5,7-10,12,15-16,18,22-24,26,28H,2-4,6,11,13-14,17,19-20H2,1H3,(H,39,44)(H,41,45)(H,42,47)/b10-4-;11-7-;9-5-/t24-,26-,29+,31+,41-;23-,24-,27+,29+,40-;22-,23-,26+,28+,37-/m111/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 2394.86 g/mol, XLogP of 14.44, 22 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-acetamido-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-(2,2-dimethylpropanoylamino)-2,15-dioxo-18-[[2-(1,3-thiazol-2-yl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158008125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).