tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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

C58H66BClFN4O15PS — CID 166142222

IUPACtert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C2=O)c(Cl)c1OC
InChIInChI=1S/C58H66BClFN4O15PS/c1-56(2,3)78-53(67)47-41(61)25-22-38(50(47)74-8)30-46(59-79-45-32-39-31-44(57(39,4)5)58(45,6)80-59)62-52(66)49(63-54(68)64-28-29-65(55(64)69)82(71,72)43-27-26-42(73-7)51(75-9)48(43)60)37-20-23-40(24-21-37)81(70,76-33-35-16-12-10-13-17-35)77-34-36-18-14-11-15-19-36/h10-27,39,44-46,49H,28-34H2,1-9H3,(H,62,66)(H,63,68)/t39-,44-,45+,46-,49?,58-/m0/s1
InChIKeySHRBFNKQNCTQTG-NEWOPFHRSA-N
MW1187.48 g/mol
LogP9.58
Rot. Bonds20

About tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 166142222) has the molecular formula C58H66BClFN4O15PS and a molecular weight of 1187.48 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 CID166142222
Molecular FormulaC58H66BClFN4O15PS
Molecular Weight1187.48 g/mol
Exact Mass1186.37
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C2=O)c(Cl)c1OC
InChIInChI=1S/C58H66BClFN4O15PS/c1-56(2,3)78-53(67)47-41(61)25-22-38(50(47)74-8)30-46(59-79-45-32-39-31-44(57(39,4)5)58(45,6)80-59)62-52(66)49(63-54(68)64-28-29-65(55(64)69)82(71,72)43-27-26-42(73-7)51(75-9)48(43)60)37-20-23-40(24-21-37)81(70,76-33-35-16-12-10-13-17-35)77-34-36-18-14-11-15-19-36/h10-27,39,44-46,49H,28-34H2,1-9H3,(H,62,66)(H,63,68)/t39-,44-,45+,46-,49?,58-/m0/s1
InChIKeySHRBFNKQNCTQTG-NEWOPFHRSA-N
XLogP9.58
TPSA223.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.48
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 166142222) is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C(=O)N[C@@H](Cc3ccc(F)c(C(=O)OC(C)(C)C)c3OC)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c3ccc(P(=O)(OCc4ccccc4)OCc4ccccc4)cc3)C2=O)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 SHRBFNKQNCTQTG-NEWOPFHRSA-N. The full InChI is InChI=1S/C58H66BClFN4O15PS/c1-56(2,3)78-53(67)47-41(61)25-22-38(50(47)74-8)30-46(59-79-45-32-39-31-44(57(39,4)5)58(45,6)80-59)62-52(66)49(63-54(68)64-28-29-65(55(64)69)82(71,72)43-27-26-42(73-7)51(75-9)48(43)60)37-20-23-40(24-21-37)81(70,76-33-35-16-12-10-13-17-35)77-34-36-18-14-11-15-19-36/h10-27,39,44-46,49H,28-34H2,1-9H3,(H,62,66)(H,63,68)/t39-,44-,45+,46-,49?,58-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 1187.48 g/mol, XLogP of 9.58, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-(2-chloro-3,4-dimethoxyphenyl)sulfonyl-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 166142222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).