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

C41H54N6O8S — CID 123161236

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

tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123161236) has the molecular formula C41H54N6O8S and a molecular weight of 790.98 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123161236
• Molecular Formula: C41H54N6O8S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.37
• IUPAC Name: tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3CCCC4)CN2C1=O
• InChI: InChI=1S/C41H54N6O8S/c1-39(2,3)55-38(51)43-31-20-12-7-5-6-11-17-27-24-41(27,37(50)46-56(52,53)40(4)21-22-40)45-34(48)32-23-28(25-47(32)36(31)49)54-35-29-18-13-14-19-30(29)42-33(44-35)26-15-9-8-10-16-26/h8-11,15-17,27-28,31-32H,5-7,12-14,18-25H2,1-4H3,(H,43,51)(H,45,48)(H,46,50)/t27-,28-,31+,32+,41-/m1/s1
• InChIKey: HEGGDDGWIGJFNJ-DGRZKNSBSA-N
• XLogP: 4.66
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123161236) is tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4c3CCCC4)CN2C1=O.

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

The InChIKey is HEGGDDGWIGJFNJ-DGRZKNSBSA-N. The full InChI is InChI=1S/C41H54N6O8S/c1-39(2,3)55-38(51)43-31-20-12-7-5-6-11-17-27-24-41(27,37(50)46-56(52,53)40(4)21-22-40)45-34(48)32-23-28(25-47(32)36(31)49)54-35-29-18-13-14-19-30(29)42-33(44-35)26-15-9-8-10-16-26/h8-11,15-17,27-28,31-32H,5-7,12-14,18-25H2,1-4H3,(H,43,51)(H,45,48)(H,46,50)/t27-,28-,31+,32+,41-/m1/s1.

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

tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 790.98 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123161236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).