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

C39H47N5O9S — CID 42633623

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

tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 42633623) has the molecular formula C39H47N5O9S and a molecular weight of 761.90 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 42633623
• Molecular Formula: C39H47N5O9S
• Molecular Weight: 761.90 g/mol
• Exact Mass: 761.31
• IUPAC Name: tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[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](Oc3nc4ccccc4nc3-c3ccco3)CC2C1=O
• InChI: InChI=1S/C39H47N5O9S/c1-38(2,3)53-37(48)42-30-15-8-6-4-5-7-12-23-22-39(23,36(47)44-54(49,50)25-17-18-25)43-34(46)27-21-24(20-26(27)33(30)45)52-35-32(31-16-11-19-51-31)40-28-13-9-10-14-29(28)41-35/h7,9-14,16,19,23-27,30H,4-6,8,15,17-18,20-22H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)/b12-7-/t23?,24-,26?,27+,30+,39+/m0/s1
• InChIKey: FAWLGZMCDGHMQW-BIIBEWLWSA-N
• XLogP: 5.13
• TPSA: 195.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.90
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 42633623) is tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[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](Oc3nc4ccccc4nc3-c3ccco3)CC2C1=O.

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

The InChIKey is FAWLGZMCDGHMQW-BIIBEWLWSA-N. The full InChI is InChI=1S/C39H47N5O9S/c1-38(2,3)53-37(48)42-30-15-8-6-4-5-7-12-23-22-39(23,36(47)44-54(49,50)25-17-18-25)43-34(46)27-21-24(20-26(27)33(30)45)52-35-32(31-16-11-19-51-31)40-28-13-9-10-14-29(28)41-35/h7,9-14,16,19,23-27,30H,4-6,8,15,17-18,20-22H2,1-3H3,(H,42,48)(H,43,46)(H,44,47)/b12-7-/t23?,24-,26?,27+,30+,39+/m0/s1.

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

tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 761.90 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,4R,7Z,14R,18S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(furan-2-yl)quinoxalin-2-yl]oxy-2,15-dioxo-3-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 42633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).