tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H59FN6O10S — CID 90399697

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

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 90399697) has the molecular formula C42H59FN6O10S and a molecular weight of 859.03 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 90399697
• Molecular Formula: C42H59FN6O10S
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.40
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(C)C)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C42H59FN6O10S/c1-24(2)33-36(45-31-18-28(57-8)13-14-30(31)44-33)58-29-19-32-35(50)47-42(38(52)48-60(54,55)41(23-43)15-16-41)20-27(42)12-10-9-11-25(3)17-26(22-56-7)34(37(51)49(32)21-29)46-39(53)59-40(4,5)6/h10,12-14,18,24-27,29,32,34H,9,11,15-17,19-23H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t25-,26-,27+,29+,32-,34-,42+/m0/s1
• InChIKey: QPTRQZRNYGAUDI-KWUCJDPXSA-N
• XLogP: 4.47
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	4.47
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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 90399697) is tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(C)C)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

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

The InChIKey is QPTRQZRNYGAUDI-KWUCJDPXSA-N. The full InChI is InChI=1S/C42H59FN6O10S/c1-24(2)33-36(45-31-18-28(57-8)13-14-30(31)44-33)58-29-19-32-35(50)47-42(38(52)48-60(54,55)41(23-43)15-16-41)20-27(42)12-10-9-11-25(3)17-26(22-56-7)34(37(51)49(32)21-29)46-39(53)59-40(4,5)6/h10,12-14,18,24-27,29,32,34H,9,11,15-17,19-23H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t25-,26-,27+,29+,32-,34-,42+/m0/s1.

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

tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 859.03 g/mol, XLogP of 4.47, 11 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,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 90399697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).