tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate

C49H65BClF2N5O13 — CID 166142151

About tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate (PubChem CID 166142151) has the molecular formula C49H65BClF2N5O13 and a molecular weight of 1016.34 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166142151
• Molecular Formula: C49H65BClF2N5O13
• Molecular Weight: 1016.34 g/mol
• Exact Mass: 1015.43
• IUPAC Name: tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
• SMILES: COc1c(F)cc(C(NC(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC
• InChI: InChI=1S/C49H65BClF2N5O13/c1-46(2,3)68-43(62)34-29(52)14-13-25(37(34)65-10)21-33(50-70-32-23-26-22-31(48(26,7)8)49(32,9)71-50)54-40(59)36(28-24-30(53)38(66-11)39(67-12)35(28)51)55-44(63)58-20-19-57(41(60)42(58)61)27-15-17-56(18-16-27)45(64)69-47(4,5)6/h13-14,24,26-27,31-33,36H,15-23H2,1-12H3,(H,54,59)(H,55,63)/t26-,31-,32+,33-,36?,49-/m0/s1
• InChIKey: SQYJESJXYVSFKV-ATNMTLNDSA-N
• XLogP: 6.42
• TPSA: 200.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.34
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate (CID 166142151) is tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate is COc1c(F)cc(C(NC(=O)N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C(=O)C2=O)C(=O)N[C@@H](Cc2ccc(F)c(C(=O)OC(C)(C)C)c2OC)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c(Cl)c1OC.

What is the InChIKey of tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is SQYJESJXYVSFKV-ATNMTLNDSA-N. The full InChI is InChI=1S/C49H65BClF2N5O13/c1-46(2,3)68-43(62)34-29(52)14-13-25(37(34)65-10)21-33(50-70-32-23-26-22-31(48(26,7)8)49(32,9)71-50)54-40(59)36(28-24-30(53)38(66-11)39(67-12)35(28)51)55-44(63)58-20-19-57(41(60)42(58)61)27-15-17-56(18-16-27)45(64)69-47(4,5)6/h13-14,24,26-27,31-33,36H,15-23H2,1-12H3,(H,54,59)(H,55,63)/t26-,31-,32+,33-,36?,49-/m0/s1.

What are the key properties of tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 1016.34 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[(1R)-2-[4-fluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]carbamoyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166142151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).