(1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C43H49N5O8S2 — CID 123520834

About (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123520834) has the molecular formula C43H49N5O8S2 and a molecular weight of 828.03 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123520834
• Molecular Formula: C43H49N5O8S2
• Molecular Weight: 828.03 g/mol
• Exact Mass: 827.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(N)=S)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C43H49N5O8S2/c1-25(2)54-29-16-14-26(15-17-29)39-45-37-32-12-8-9-13-35(32)56-38(37)40(46-39)55-30-21-33-34(49)23-43(42(51)47-58(52,53)31-18-19-31)22-28(43)11-7-5-3-4-6-10-27(20-36(44)57)41(50)48(33)24-30/h7-9,11-17,25,27-28,30-31,33H,3-6,10,18-24H2,1-2H3,(H2,44,57)(H,47,51)/b11-7-/t27-,28-,30-,33+,43-/m1/s1
• InChIKey: HQZSAMRLBUXBMW-KLULEVORSA-N
• XLogP: 6.57
• TPSA: 184.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.03
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123520834) is (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](CC(N)=S)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is HQZSAMRLBUXBMW-KLULEVORSA-N. The full InChI is InChI=1S/C43H49N5O8S2/c1-25(2)54-29-16-14-26(15-17-29)39-45-37-32-12-8-9-13-35(32)56-38(37)40(46-39)55-30-21-33-34(49)23-43(42(51)47-58(52,53)31-18-19-31)22-28(43)11-7-5-3-4-6-10-27(20-36(44)57)41(50)48(33)24-30/h7-9,11-17,25,27-28,30-31,33H,3-6,10,18-24H2,1-2H3,(H2,44,57)(H,47,51)/b11-7-/t27-,28-,30-,33+,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 828.03 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-14-(2-amino-2-sulfanylideneethyl)-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123520834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).