2-[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]acetic acid

C41H50BClF2N4O13 — CID 166142453

IUPAC2-[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]acetic acid
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CC(=O)O)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
InChIInChI=1S/C41H50BClF2N4O13/c1-39(2,3)60-37(55)28-22(44)11-10-19(31(28)57-7)14-26(42-61-25-16-20-15-24(40(20,4)5)41(25,6)62-42)46-34(52)30(21-17-23(45)32(58-8)33(59-9)29(21)43)47-38(56)49-13-12-48(18-27(50)51)35(53)36(49)54/h10-11,17,20,24-26,30H,12-16,18H2,1-9H3,(H,46,52)(H,47,56)(H,50,51)/t20-,24-,25+,26-,30?,41-/m0/s1
InChIKeyANDHBENDZXDWAY-MINILDJCSA-N
MW891.13 g/mol
LogP4.10
Rot. Bonds13

About 2-[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]acetic acid

2-[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]acetic acid (PubChem CID 166142453) has the molecular formula C41H50BClF2N4O13 and a molecular weight of 891.13 g/mol. Its IUPAC name is 2-[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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID166142453
Molecular FormulaC41H50BClF2N4O13
Molecular Weight891.13 g/mol
Exact Mass890.31
IUPAC Name2-[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]acetic acid
SMILESCOc1c(F)cc(C(NC(=O)N2CCN(CC(=O)O)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
InChIInChI=1S/C41H50BClF2N4O13/c1-39(2,3)60-37(55)28-22(44)11-10-19(31(28)57-7)14-26(42-61-25-16-20-15-24(40(20,4)5)41(25,6)62-42)46-34(52)30(21-17-23(45)32(58-8)33(59-9)29(21)43)47-38(56)49-13-12-48(18-27(50)51)35(53)36(49)54/h10-11,17,20,24-26,30H,12-16,18H2,1-9H3,(H,46,52)(H,47,56)(H,50,51)/t20-,24-,25+,26-,30?,41-/m0/s1
InChIKeyANDHBENDZXDWAY-MINILDJCSA-N
XLogP4.10
TPSA208.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.13
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]acetic acid?
The IUPAC name of 2-[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]acetic acid (CID 166142453) is 2-[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]acetic acid.
What is the SMILES notation for 2-[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]acetic acid?
The canonical SMILES for 2-[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]acetic acid is COc1c(F)cc(C(NC(=O)N2CCN(CC(=O)O)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 2-[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]acetic acid?
The InChIKey is ANDHBENDZXDWAY-MINILDJCSA-N. The full InChI is InChI=1S/C41H50BClF2N4O13/c1-39(2,3)60-37(55)28-22(44)11-10-19(31(28)57-7)14-26(42-61-25-16-20-15-24(40(20,4)5)41(25,6)62-42)46-34(52)30(21-17-23(45)32(58-8)33(59-9)29(21)43)47-38(56)49-13-12-48(18-27(50)51)35(53)36(49)54/h10-11,17,20,24-26,30H,12-16,18H2,1-9H3,(H,46,52)(H,47,56)(H,50,51)/t20-,24-,25+,26-,30?,41-/m0/s1.
What are the key properties of 2-[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]acetic acid?
2-[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]acetic acid has a molecular weight of 891.13 g/mol, XLogP of 4.10, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]acetic acid is sourced from PubChem (CID 166142453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).