tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-(3-methoxybenzoyl)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

C51H63BClF2N5O12 — CID 166142365

About tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-(3-methoxybenzoyl)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-methoxybenzoyl)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 166142365) has the molecular formula C51H63BClF2N5O12 and a molecular weight of 1022.35 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-(3-methoxybenzoyl)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-methoxybenzoyl)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: 166142365
• Molecular Formula: C51H63BClF2N5O12
• Molecular Weight: 1022.35 g/mol
• Exact Mass: 1021.42
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-(3-methoxybenzoyl)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(C(=O)N2CCC(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/C51H63BClF2N5O12/c1-49(2,3)70-46(63)38-33(54)15-14-27(41(38)67-8)23-37(52-71-36-25-29-24-35(50(29,4)5)51(36,6)72-52)56-44(61)40(32-26-34(55)42(68-9)43(69-10)39(32)53)57-47(64)60-21-20-59(48(60)65)30-16-18-58(19-17-30)45(62)28-12-11-13-31(22-28)66-7/h11-15,22,26,29-30,35-37,40H,16-21,23-25H2,1-10H3,(H,56,61)(H,57,64)/t29-,35-,36+,37-,40?,51-/m0/s1
• InChIKey: MVOSRESOKGHROP-OXVKGDLTSA-N
• XLogP: 7.40
• TPSA: 183.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.35
LogP ≤ 5	7.40
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-methoxybenzoyl)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-methoxybenzoyl)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 166142365) is tert-butyl 3-[(2R)-2-[[2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)-2-[[3-[1-(3-methoxybenzoyl)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-methoxybenzoyl)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-methoxybenzoyl)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(C(=O)N2CCC(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-methoxybenzoyl)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 MVOSRESOKGHROP-OXVKGDLTSA-N. The full InChI is InChI=1S/C51H63BClF2N5O12/c1-49(2,3)70-46(63)38-33(54)15-14-27(41(38)67-8)23-37(52-71-36-25-29-24-35(50(29,4)5)51(36,6)72-52)56-44(61)40(32-26-34(55)42(68-9)43(69-10)39(32)53)57-47(64)60-21-20-59(48(60)65)30-16-18-58(19-17-30)45(62)28-12-11-13-31(22-28)66-7/h11-15,22,26,29-30,35-37,40H,16-21,23-25H2,1-10H3,(H,56,61)(H,57,64)/t29-,35-,36+,37-,40?,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-methoxybenzoyl)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-methoxybenzoyl)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 1022.35 g/mol, XLogP of 7.40, 14 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-methoxybenzoyl)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 166142365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).