tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

C51H65BClF2N5O11 — CID 166142278

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate

tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (PubChem CID 166142278) has the molecular formula C51H65BClF2N5O11 and a molecular weight of 1008.37 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
• PubChem CID: 166142278
• Molecular Formula: C51H65BClF2N5O11
• Molecular Weight: 1008.37 g/mol
• Exact Mass: 1007.44
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate
• SMILES: COc1cccc(CN2CCC(N3CCN(C(=O)NC(C(=O)N[C@@H](Cc4ccc(F)c(C(=O)OC(C)(C)C)c4OC)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c4cc(F)c(OC)c(OC)c4Cl)C3=O)CC2)c1
• InChI: InChI=1S/C51H65BClF2N5O11/c1-49(2,3)69-46(62)39-34(54)15-14-29(42(39)66-8)23-38(52-70-37-25-30-24-36(50(30,4)5)51(37,6)71-52)56-45(61)41(33-26-35(55)43(67-9)44(68-10)40(33)53)57-47(63)60-21-20-59(48(60)64)31-16-18-58(19-17-31)27-28-12-11-13-32(22-28)65-7/h11-15,22,26,30-31,36-38,41H,16-21,23-25,27H2,1-10H3,(H,56,61)(H,57,63)/t30-,36-,37+,38-,41?,51-/m0/s1
• InChIKey: VCKCLJYYBMFMCG-OKSSSCFOSA-N
• XLogP: 7.76
• TPSA: 166.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.37
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The IUPAC name of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate (CID 166142278) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate.

What is the SMILES notation for tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The canonical SMILES for tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is COc1cccc(CN2CCC(N3CCN(C(=O)NC(C(=O)N[C@@H](Cc4ccc(F)c(C(=O)OC(C)(C)C)c4OC)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)c4cc(F)c(OC)c(OC)c4Cl)C3=O)CC2)c1.

What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

The InChIKey is VCKCLJYYBMFMCG-OKSSSCFOSA-N. The full InChI is InChI=1S/C51H65BClF2N5O11/c1-49(2,3)69-46(62)39-34(54)15-14-29(42(39)66-8)23-38(52-70-37-25-30-24-36(50(30,4)5)51(37,6)71-52)56-45(61)41(33-26-35(55)43(67-9)44(68-10)40(33)53)57-47(63)60-21-20-59(48(60)64)31-16-18-58(19-17-31)27-28-12-11-13-32(22-28)65-7/h11-15,22,26,30-31,36-38,41H,16-21,23-25,27H2,1-10H3,(H,56,61)(H,57,63)/t30-,36-,37+,38-,41?,51-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate?

tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate has a molecular weight of 1008.37 g/mol, XLogP of 7.76, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetyl]amino]-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6-fluoro-2-methoxybenzoate is sourced from PubChem (CID 166142278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).