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

C37H45N7O8S2 — CID 25142382

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

tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25142382) has the molecular formula C37H45N7O8S2 and a molecular weight of 779.94 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25142382
• Molecular Formula: C37H45N7O8S2
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.28
• IUPAC Name: tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C37H45N7O8S2/c1-36(2,3)52-34(47)41-44-18-10-6-4-5-7-12-23-21-37(23,33(46)42-54(49,50)25-16-17-25)40-31(45)28-20-24(22-43(28)35(44)48)51-32-30(29-15-11-19-53-29)38-26-13-8-9-14-27(26)39-32/h7-9,11-15,19,23-25,28H,4-6,10,16-18,20-22H2,1-3H3,(H,40,45)(H,41,47)(H,42,46)/b12-7-/t23-,24-,28+,37+/m1/s1
• InChIKey: CGIWMZNTVQGHFS-VIYSFTNPSA-N
• XLogP: 4.66
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	4.66
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-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25142382) is tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)OC(=O)NN1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O.

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

The InChIKey is CGIWMZNTVQGHFS-VIYSFTNPSA-N. The full InChI is InChI=1S/C37H45N7O8S2/c1-36(2,3)52-34(47)41-44-18-10-6-4-5-7-12-23-21-37(23,33(46)42-54(49,50)25-16-17-25)40-31(45)28-20-24(22-43(28)35(44)48)51-32-30(29-15-11-19-53-29)38-26-13-8-9-14-27(26)39-32/h7-9,11-15,19,23-25,28H,4-6,10,16-18,20-22H2,1-3H3,(H,40,45)(H,41,47)(H,42,46)/b12-7-/t23-,24-,28+,37+/m1/s1.

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

tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 779.94 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S,6S,7Z,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25142382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).