tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate

C30H30F2N4O4 — CID 171805636

About tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate (PubChem CID 171805636) has the molecular formula C30H30F2N4O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate
• PubChem CID: 171805636
• Molecular Formula: C30H30F2N4O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.24
• IUPAC Name: tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#C[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3n12
• InChI: InChI=1S/C30H30F2N4O4/c1-30(2,3)40-29(38)35-14-6-7-18(35)12-10-17-11-13-20-21(15-17)36-22-16-23(26(36)33-20)34(4)27(37)19-8-5-9-24(25(19)22)39-28(31)32/h5,8-9,11,13,15,18,22-23,28H,6-7,14,16H2,1-4H3/t18-,22+,23+/m0/s1/i4D3
• InChIKey: QAFRRNSNNCJRMT-BHMOJJHASA-N
• XLogP: 5.51
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate (CID 171805636) is tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#C[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3n12.

What is the InChIKey of tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate?

The InChIKey is QAFRRNSNNCJRMT-BHMOJJHASA-N. The full InChI is InChI=1S/C30H30F2N4O4/c1-30(2,3)40-29(38)35-14-6-7-18(35)12-10-17-11-13-20-21(15-17)36-22-16-23(26(36)33-20)34(4)27(37)19-8-5-9-24(25(19)22)39-28(31)32/h5,8-9,11,13,15,18,22-23,28H,6-7,14,16H2,1-4H3/t18-,22+,23+/m0/s1/i4D3.

What are the key properties of tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 551.61 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171805636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).