tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C43H61N5O8S — CID 163779242

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 163779242) has the molecular formula C43H61N5O8S and a molecular weight of 808.05 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 163779242
• Molecular Formula: C43H61N5O8S
• Molecular Weight: 808.05 g/mol
• Exact Mass: 807.42
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3cc(OC(C)C)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2)C1(C)CC1
• InChI: InChI=1S/C43H61N5O8S/c1-10-57(42(8)20-21-42)47-39(51)43-24-28(43)16-14-12-11-13-15-17-31(44-40(52)56-41(5,6)7)38(50)48-25-29(22-32(48)37(49)46-43)55-34-23-35(54-26(2)3)45-36-27(4)33(53-9)19-18-30(34)36/h10,14,16,18-19,23,26,28-29,31-32H,11-13,15,17,20-22,24-25H2,1-9H3,(H,44,52)(H,46,49)(H,47,51)/b16-14-/t28-,29-,31+,32+,43-,57?/m1/s1
• InChIKey: MNENVAKYIFBLSF-VIQAXQLWSA-N
• XLogP: 6.65
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.05
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 163779242) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C/C=S(/NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3cc(OC(C)C)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2)C1(C)CC1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is MNENVAKYIFBLSF-VIQAXQLWSA-N. The full InChI is InChI=1S/C43H61N5O8S/c1-10-57(42(8)20-21-42)47-39(51)43-24-28(43)16-14-12-11-13-15-17-31(44-40(52)56-41(5,6)7)38(50)48-25-29(22-32(48)37(49)46-43)55-34-23-35(54-26(2)3)45-36-27(4)33(53-9)19-18-30(34)36/h10,14,16,18-19,23,26,28-29,31-32H,11-13,15,17,20-22,24-25H2,1-9H3,(H,44,52)(H,46,49)(H,47,51)/b16-14-/t28-,29-,31+,32+,43-,57?/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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 808.05 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[[(E)-ethylidene-(1-methylcyclopropyl)-λ4-sulfanyl]carbamoyl]-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-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 163779242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).