tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H55N5O8S — CID 56967924

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 56967924) has the molecular formula C42H55N5O8S and a molecular weight of 790.00 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 56967924
• Molecular Formula: C42H55N5O8S
• Molecular Weight: 790.00 g/mol
• Exact Mass: 789.38
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c3CCCC4)CN2C1=O
• InChI: InChI=1S/C42H55N5O8S/c1-40(2,3)55-39(51)44-32-20-12-7-5-6-11-17-28-25-42(28,38(50)46-56(52,53)41(4)21-22-41)45-36(48)34-23-29(26-47(34)37(32)49)54-35-24-33(27-15-9-8-10-16-27)43-31-19-14-13-18-30(31)35/h8-11,15-17,24,28-29,32,34H,5-7,12-14,18-23,25-26H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b17-11-/t28-,29-,32+,34+,42-/m1/s1
• InChIKey: PBIXYYKJKSHEHK-WJLUPFQMSA-N
• XLogP: 5.26
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 56967924) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-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)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c3CCCC4)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is PBIXYYKJKSHEHK-WJLUPFQMSA-N. The full InChI is InChI=1S/C42H55N5O8S/c1-40(2,3)55-39(51)44-32-20-12-7-5-6-11-17-28-25-42(28,38(50)46-56(52,53)41(4)21-22-41)45-36(48)34-23-29(26-47(34)37(32)49)54-35-24-33(27-15-9-8-10-16-27)43-31-19-14-13-18-30(31)35/h8-11,15-17,24,28-29,32,34H,5-7,12-14,18-23,25-26H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b17-11-/t28-,29-,32+,34+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 790.00 g/mol, XLogP of 5.26, 7 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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 56967924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).