tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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

C41H55BClF2N5O12S — CID 166142184

About tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142184) has the molecular formula C41H55BClF2N5O12S and a molecular weight of 926.24 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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: 166142184
• Molecular Formula: C41H55BClF2N5O12S
• Molecular Weight: 926.24 g/mol
• Exact Mass: 925.33
• IUPAC Name: tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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: COc1c(F)cc(C(NC(=O)N2CCN(S(=O)(=O)CCCN)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/C41H55BClF2N5O12S/c1-39(2,3)60-36(52)29-24(44)12-11-21(32(29)57-7)17-28(42-61-27-19-22-18-26(40(22,4)5)41(27,6)62-42)47-35(51)31(23-20-25(45)33(58-8)34(59-9)30(23)43)48-37(53)49-14-15-50(38(49)54)63(55,56)16-10-13-46/h11-12,20,22,26-28,31H,10,13-19,46H2,1-9H3,(H,47,51)(H,48,53)/t22-,26-,27+,28-,31?,41-/m0/s1
• InChIKey: KUSHTCLRAWRONP-ZUBXWUMESA-N
• XLogP: 4.76
• TPSA: 214.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.24
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142184) is tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 COc1c(F)cc(C(NC(=O)N2CCN(S(=O)(=O)CCCN)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 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 KUSHTCLRAWRONP-ZUBXWUMESA-N. The full InChI is InChI=1S/C41H55BClF2N5O12S/c1-39(2,3)60-36(52)29-24(44)12-11-21(32(29)57-7)17-28(42-61-27-19-22-18-26(40(22,4)5)41(27,6)62-42)47-35(51)31(23-20-25(45)33(58-8)34(59-9)30(23)43)48-37(53)49-14-15-50(38(49)54)63(55,56)16-10-13-46/h11-12,20,22,26-28,31H,10,13-19,46H2,1-9H3,(H,47,51)(H,48,53)/t22-,26-,27+,28-,31?,41-/m0/s1.

What are the key properties of tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 926.24 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2R)-2-[[2-[[3-(3-aminopropylsulfonyl)-2-oxoimidazolidine-1-carbonyl]amino]-2-(2-chloro-5-fluoro-3,4-dimethoxyphenyl)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 166142184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).