tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H49N7O8S2 — CID 25160694

About tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25160694) has the molecular formula C39H49N7O8S2 and a molecular weight of 808.00 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25160694
• Molecular Formula: C39H49N7O8S2
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.31
• IUPAC Name: tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3CCc3nccs3)CN2C1=O
• InChI: InChI=1S/C39H49N7O8S2/c1-38(2,3)54-37(50)43-30-14-8-6-4-5-7-11-24-22-39(24,36(49)45-56(51,52)26-15-16-26)44-33(47)31-21-25(23-46(31)35(30)48)53-34-29(17-18-32-40-19-20-55-32)41-27-12-9-10-13-28(27)42-34/h7,9-13,19-20,24-26,30-31H,4-6,8,14-18,21-23H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/b11-7-/t24?,25-,30-,31+,39-/m1/s1
• InChIKey: BFQOUIVYFGXXKI-MHPHIRRDSA-N
• XLogP: 4.12
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	4.12
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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25160694) is tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-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\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3CCc3nccs3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BFQOUIVYFGXXKI-MHPHIRRDSA-N. The full InChI is InChI=1S/C39H49N7O8S2/c1-38(2,3)54-37(50)43-30-14-8-6-4-5-7-11-24-22-39(24,36(49)45-56(51,52)26-15-16-26)44-33(47)31-21-25(23-46(31)35(30)48)53-34-29(17-18-32-40-19-20-55-32)41-27-12-9-10-13-28(27)42-34/h7,9-13,19-20,24-26,30-31H,4-6,8,14-18,21-23H2,1-3H3,(H,43,50)(H,44,47)(H,45,49)/b11-7-/t24?,25-,30-,31+,39-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 808.00 g/mol, XLogP of 4.12, 9 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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-[2-(1,3-thiazol-2-yl)ethyl]quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25160694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).