tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H46BrN5O9S — CID 90206789

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90206789) has the molecular formula C41H46BrN5O9S and a molecular weight of 864.82 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90206789
• Molecular Formula: C41H46BrN5O9S
• Molecular Weight: 864.82 g/mol
• Exact Mass: 863.22
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=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](Oc3nc4c5ccccc5oc4c4ccc(Br)cc34)CN2C1=O
• InChI: InChI=1S/C41H46BrN5O9S/c1-40(2,3)56-39(51)43-30-13-8-6-4-5-7-11-23-21-41(23,38(50)46-57(52,53)26-16-17-26)45-35(48)31-20-25(22-47(31)37(30)49)54-36-29-19-24(42)15-18-27(29)34-33(44-36)28-12-9-10-14-32(28)55-34/h7,9-12,14-15,18-19,23,25-26,30-31H,4-6,8,13,16-17,20-22H2,1-3H3,(H,43,51)(H,45,48)(H,46,50)/b11-7-/t23-,25-,30+,31+,41-/m1/s1
• InChIKey: JKOUWVQEIFUKPY-SOTJXAJJSA-N
• XLogP: 6.14
• TPSA: 186.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.82
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90206789) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-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,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=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](Oc3nc4c5ccccc5oc4c4ccc(Br)cc34)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is JKOUWVQEIFUKPY-SOTJXAJJSA-N. The full InChI is InChI=1S/C41H46BrN5O9S/c1-40(2,3)56-39(51)43-30-13-8-6-4-5-7-11-23-21-41(23,38(50)46-57(52,53)26-16-17-26)45-35(48)31-20-25(22-47(31)37(30)49)54-36-29-19-24(42)15-18-27(29)34-33(44-36)28-12-9-10-14-32(28)55-34/h7,9-12,14-15,18-19,23,25-26,30-31H,4-6,8,13,16-17,20-22H2,1-3H3,(H,43,51)(H,45,48)(H,46,50)/b11-7-/t23-,25-,30+,31+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 864.82 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-bromo-[1]benzofuro[3,2-c]isoquinolin-5-yl)oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).