cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C47H55N5O10S — CID 123933626

About cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123933626) has the molecular formula C47H55N5O10S and a molecular weight of 882.05 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123933626
• Molecular Formula: C47H55N5O10S
• Molecular Weight: 882.05 g/mol
• Exact Mass: 881.37
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C47H55N5O10S/c1-28(2)59-32-20-18-29(19-21-32)37-25-40(42-41(48-37)35-15-10-11-17-39(35)62-42)60-33-24-38-43(53)50-47(45(55)51-63(57,58)34-22-23-34)26-30(47)12-6-4-3-5-7-16-36(44(54)52(38)27-33)49-46(56)61-31-13-8-9-14-31/h6,10-12,15,17-21,25,28,30-31,33-34,36,38H,3-5,7-9,13-14,16,22-24,26-27H2,1-2H3,(H,49,56)(H,50,53)(H,51,55)/t30-,33-,36+,38+,47-/m1/s1
• InChIKey: MIOVIDKIAXOVDS-XYQIPYAMSA-N
• XLogP: 6.82
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.05
LogP ≤ 5	6.82
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 cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123933626) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MIOVIDKIAXOVDS-XYQIPYAMSA-N. The full InChI is InChI=1S/C47H55N5O10S/c1-28(2)59-32-20-18-29(19-21-32)37-25-40(42-41(48-37)35-15-10-11-17-39(35)62-42)60-33-24-38-43(53)50-47(45(55)51-63(57,58)34-22-23-34)26-30(47)12-6-4-3-5-7-16-36(44(54)52(38)27-33)49-46(56)61-31-13-8-9-14-31/h6,10-12,15,17-21,25,28,30-31,33-34,36,38H,3-5,7-9,13-14,16,22-24,26-27H2,1-2H3,(H,49,56)(H,50,53)(H,51,55)/t30-,33-,36+,38+,47-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 882.05 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123933626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).