cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H48F3N7O8S — CID 123266806

About cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123266806) has the molecular formula C41H48F3N7O8S and a molecular weight of 855.94 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123266806
• Molecular Formula: C41H48F3N7O8S
• Molecular Weight: 855.94 g/mol
• Exact Mass: 855.32
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c5cccc(C(F)(F)F)c5nn34)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C41H48F3N7O8S/c42-41(43,44)29-13-8-12-28-34(29)48-51-33(20-31(23-15-16-23)45-35(28)51)58-26-19-32-36(52)47-40(38(54)49-60(56,57)27-17-18-27)21-24(40)9-4-2-1-3-5-14-30(37(53)50(32)22-26)46-39(55)59-25-10-6-7-11-25/h4,8-9,12-13,20,23-27,30,32H,1-3,5-7,10-11,14-19,21-22H2,(H,46,55)(H,47,52)(H,49,54)/t24-,26-,30+,32+,40-/m1/s1
• InChIKey: BOJQETKNJKMIPC-KDRLIPGLSA-N
• XLogP: 5.17
• TPSA: 190.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.94
LogP ≤ 5	5.17
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 cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123266806) is cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(C4CC4)nc4c5cccc(C(F)(F)F)c5nn34)CN2C1=O)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BOJQETKNJKMIPC-KDRLIPGLSA-N. The full InChI is InChI=1S/C41H48F3N7O8S/c42-41(43,44)29-13-8-12-28-34(29)48-51-33(20-31(23-15-16-23)45-35(28)51)58-26-19-32-36(52)47-40(38(54)49-60(56,57)27-17-18-27)21-24(40)9-4-2-1-3-5-14-30(37(53)50(32)22-26)46-39(55)59-25-10-6-7-11-25/h4,8-9,12-13,20,23-27,30,32H,1-3,5-7,10-11,14-19,21-22H2,(H,46,55)(H,47,52)(H,49,54)/t24-,26-,30+,32+,40-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 855.94 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-cyclopropyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123266806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).