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

C44H51N5O10S — CID 58192127

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

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58192127) has the molecular formula C44H51N5O10S and a molecular weight of 841.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58192127
• Molecular Formula: C44H51N5O10S
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.34
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c3oc4ccccc4c3n2)c1
• InChI: InChI=1S/C44H51N5O10S/c1-43(2,3)59-42(53)46-32-17-9-7-5-6-8-14-27-24-44(27,41(52)48-60(54,55)30-19-20-30)47-39(50)34-22-29(25-49(34)40(32)51)57-36-23-33(26-13-12-15-28(21-26)56-4)45-37-31-16-10-11-18-35(31)58-38(36)37/h8,10-16,18,21,23,27,29-30,32,34H,5-7,9,17,19-20,22,24-25H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b14-8-/t27-,29+,32-,34-,44+/m0/s1
• InChIKey: FFUDMPWQUDZQTF-CJTBYMCSSA-N
• XLogP: 5.90
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	5.90
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 tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58192127) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-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 tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)c3oc4ccccc4c3n2)c1.

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

The InChIKey is FFUDMPWQUDZQTF-CJTBYMCSSA-N. The full InChI is InChI=1S/C44H51N5O10S/c1-43(2,3)59-42(53)46-32-17-9-7-5-6-8-14-27-24-44(27,41(52)48-60(54,55)30-19-20-30)47-39(50)34-22-29(25-49(34)40(32)51)57-36-23-33(26-13-12-15-28(21-26)56-4)45-37-31-16-10-11-18-35(31)58-38(36)37/h8,10-16,18,21,23,27,29-30,32,34H,5-7,9,17,19-20,22,24-25H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b14-8-/t27-,29+,32-,34-,44+/m0/s1.

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

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-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 841.98 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-(3-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-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 58192127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).