methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H43FN6O9S — CID 123251638

About methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123251638) has the molecular formula C40H43FN6O9S and a molecular weight of 802.88 g/mol. Its IUPAC name is methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123251638
• Molecular Formula: C40H43FN6O9S
• Molecular Weight: 802.88 g/mol
• Exact Mass: 802.28
• IUPAC Name: methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C)cc4)nc4c3oc3ccc(F)cc34)CN2C1=O
• InChI: InChI=1S/C40H43FN6O9S/c1-22-10-12-23(13-11-22)34-43-32-28-18-25(41)14-17-31(28)56-33(32)36(44-34)55-26-19-30-35(48)45-40(38(50)46-57(52,53)27-15-16-27)20-24(40)8-6-4-3-5-7-9-29(42-39(51)54-2)37(49)47(30)21-26/h6,8,10-14,17-18,24,26-27,29-30H,3-5,7,9,15-16,19-21H2,1-2H3,(H,42,51)(H,45,48)(H,46,50)/t24-,26-,29+,30+,40-/m1/s1
• InChIKey: ULNFJLKVVYANMM-MKNYPZKTSA-N
• XLogP: 4.57
• TPSA: 199.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.88
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123251638) is methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-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 methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccc(C)cc4)nc4c3oc3ccc(F)cc34)CN2C1=O.

What is the InChIKey of methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is ULNFJLKVVYANMM-MKNYPZKTSA-N. The full InChI is InChI=1S/C40H43FN6O9S/c1-22-10-12-23(13-11-22)34-43-32-28-18-25(41)14-17-31(28)56-33(32)36(44-34)55-26-19-30-35(48)45-40(38(50)46-57(52,53)27-15-16-27)20-24(40)8-6-4-3-5-7-9-29(42-39(51)54-2)37(49)47(30)21-26/h6,8,10-14,17-18,24,26-27,29-30H,3-5,7,9,15-16,19-21H2,1-2H3,(H,42,51)(H,45,48)(H,46,50)/t24-,26-,29+,30+,40-/m1/s1.

What are the key properties of methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-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 802.88 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[8-fluoro-2-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-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 123251638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).