tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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

C42H48ClN5O10S — CID 71494844

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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-chloro-8-methoxy-[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 71494844) has the molecular formula C42H48ClN5O10S and a molecular weight of 850.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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-chloro-8-methoxy-[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: 71494844
• Molecular Formula: C42H48ClN5O10S
• Molecular Weight: 850.39 g/mol
• Exact Mass: 849.28
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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: COc1ccc2oc3c4ccc(Cl)cc4c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)nc3c2c1
• InChI: InChI=1S/C42H48ClN5O10S/c1-41(2,3)58-40(52)44-31-11-9-7-5-6-8-10-23-21-42(23,39(51)47-59(53,54)27-14-15-27)46-36(49)32-20-26(22-48(32)38(31)50)56-37-29-18-24(43)12-16-28(29)35-34(45-37)30-19-25(55-4)13-17-33(30)57-35/h8,10,12-13,16-19,23,26-27,31-32H,5-7,9,11,14-15,20-22H2,1-4H3,(H,44,52)(H,46,49)(H,47,51)/b10-8-/t23-,26-,31+,32+,42-/m1/s1
• InChIKey: PNAVJSLBQNQHRW-KZYJEQATSA-N
• XLogP: 6.04
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.39
LogP ≤ 5	6.04
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,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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-chloro-8-methoxy-[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 71494844) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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-chloro-8-methoxy-[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-chloro-8-methoxy-[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 COc1ccc2oc3c4ccc(Cl)cc4c(O[C@@H]4C[C@H]5C(=O)N[C@]6(C(=O)NS(=O)(=O)C7CC7)C[C@H]6/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N5C4)nc3c2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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 PNAVJSLBQNQHRW-KZYJEQATSA-N. The full InChI is InChI=1S/C42H48ClN5O10S/c1-41(2,3)58-40(52)44-31-11-9-7-5-6-8-10-23-21-42(23,39(51)47-59(53,54)27-14-15-27)46-36(49)32-20-26(22-48(32)38(31)50)56-37-29-18-24(43)12-16-28(29)35-34(45-37)30-19-25(55-4)13-17-33(30)57-35/h8,10,12-13,16-19,23,26-27,31-32H,5-7,9,11,14-15,20-22H2,1-4H3,(H,44,52)(H,46,49)(H,47,51)/b10-8-/t23-,26-,31+,32+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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-chloro-8-methoxy-[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 850.39 g/mol, XLogP of 6.04, 7 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,6S,7Z,14S,18R)-18-[(3-chloro-8-methoxy-[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 71494844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).