tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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

C64H75BClFN5O14P — CID 166142237

IUPACtert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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
SMILESCOc1ccc(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)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC
InChIInChI=1S/C64H75BClFN5O14P/c1-62(2,3)84-59(75)52-47(67)26-22-42(55(52)80-8)34-51(65-85-50-36-43-35-49(63(43,4)5)64(50,6)86-65)68-57(73)54(41-20-23-45(24-21-41)87(78,82-37-39-16-12-10-13-17-39)83-38-40-18-14-11-15-19-40)69-60(76)72-33-32-71(61(72)77)44-28-30-70(31-29-44)58(74)46-25-27-48(79-7)56(81-9)53(46)66/h10-27,43-44,49-51,54H,28-38H2,1-9H3,(H,68,73)(H,69,76)/t43-,49-,50+,51-,54?,64-/m0/s1
InChIKeyCPGGRMVSMXCQGL-LQSOCCCESA-N
MW1234.56 g/mol
LogP10.50
Rot. Bonds20

About tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 166142237) has the molecular formula C64H75BClFN5O14P and a molecular weight of 1234.56 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 CID166142237
Molecular FormulaC64H75BClFN5O14P
Molecular Weight1234.56 g/mol
Exact Mass1233.48
IUPAC Nametert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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
SMILESCOc1ccc(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)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC
InChIInChI=1S/C64H75BClFN5O14P/c1-62(2,3)84-59(75)52-47(67)26-22-42(55(52)80-8)34-51(65-85-50-36-43-35-49(63(43,4)5)64(50,6)86-65)68-57(73)54(41-20-23-45(24-21-41)87(78,82-37-39-16-12-10-13-17-39)83-38-40-18-14-11-15-19-40)69-60(76)72-33-32-71(61(72)77)44-28-30-70(31-29-44)58(74)46-25-27-48(79-7)56(81-9)53(46)66/h10-27,43-44,49-51,54H,28-38H2,1-9H3,(H,68,73)(H,69,76)/t43-,49-,50+,51-,54?,64-/m0/s1
InChIKeyCPGGRMVSMXCQGL-LQSOCCCESA-N
XLogP10.50
TPSA210.04 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.56
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[1-(2-chloro-3,4-dimethoxybenzoyl)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 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-[1-(2-chloro-3,4-dimethoxybenzoyl)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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 166142237) is tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 COc1ccc(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)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 CPGGRMVSMXCQGL-LQSOCCCESA-N. The full InChI is InChI=1S/C64H75BClFN5O14P/c1-62(2,3)84-59(75)52-47(67)26-22-42(55(52)80-8)34-51(65-85-50-36-43-35-49(63(43,4)5)64(50,6)86-65)68-57(73)54(41-20-23-45(24-21-41)87(78,82-37-39-16-12-10-13-17-39)83-38-40-18-14-11-15-19-40)69-60(76)72-33-32-71(61(72)77)44-28-30-70(31-29-44)58(74)46-25-27-48(79-7)56(81-9)53(46)66/h10-27,43-44,49-51,54H,28-38H2,1-9H3,(H,68,73)(H,69,76)/t43-,49-,50+,51-,54?,64-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 1234.56 g/mol, XLogP of 10.50, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)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 166142237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).