tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C47H62N6O10S — CID 71470191

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 71470191) has the molecular formula C47H62N6O10S and a molecular weight of 903.11 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 71470191
• Molecular Formula: C47H62N6O10S
• Molecular Weight: 903.11 g/mol
• Exact Mass: 902.42
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)nc2c1
• InChI: InChI=1S/C47H62N6O10S/c1-27(2)61-32-16-14-30(15-17-32)39-48-36-23-33(60-9)18-19-35(36)41(50-39)62-34-24-37-40(54)51-47(43(56)52-64(58,59)46(8)20-21-46)25-31(47)13-11-10-12-28(3)22-29(4)38(42(55)53(37)26-34)49-44(57)63-45(5,6)7/h11,13-19,23,27-29,31,34,37-38H,10,12,20-22,24-26H2,1-9H3,(H,49,57)(H,51,54)(H,52,56)/b13-11-/t28-,29-,31-,34-,37+,38+,47-/m1/s1
• InChIKey: XSMCMUWLTZSGJX-TWCNKWOPSA-N
• XLogP: 6.22
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.11
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71470191) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)nc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is XSMCMUWLTZSGJX-TWCNKWOPSA-N. The full InChI is InChI=1S/C47H62N6O10S/c1-27(2)61-32-16-14-30(15-17-32)39-48-36-23-33(60-9)18-19-35(36)41(50-39)62-34-24-37-40(54)51-47(43(56)52-64(58,59)46(8)20-21-46)25-31(47)13-11-10-12-28(3)22-29(4)38(42(55)53(37)26-34)49-44(57)63-45(5,6)7/h11,13-19,23,27-29,31,34,37-38H,10,12,20-22,24-26H2,1-9H3,(H,49,57)(H,51,54)(H,52,56)/b13-11-/t28-,29-,31-,34-,37+,38+,47-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 903.11 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 71470191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).