tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C49H55Cl2FN6O8 — CID 170983541

IUPACtert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C49H55Cl2FN6O8/c1-48(2,3)65-46(62)57(25-31-12-15-40(59)54-31)20-19-56-24-30-21-28(11-14-34(30)45(56)61)44-43(51)36(17-18-53-44)35-10-8-9-33(42(35)50)29-22-38(52)37(39(23-29)64-7)27-58(47(63)66-49(4,5)6)26-32-13-16-41(60)55-32/h8-11,14,17-18,21-23,31-32H,12-13,15-16,19-20,24-27H2,1-7H3,(H,54,59)(H,55,60)/t31-,32-/m0/s1
InChIKeySRVXXSRITZXNIA-ACHIHNKUSA-N
MW945.92 g/mol
LogP9.02
Rot. Bonds13

About tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170983541) has the molecular formula C49H55Cl2FN6O8 and a molecular weight of 945.92 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID170983541
Molecular FormulaC49H55Cl2FN6O8
Molecular Weight945.92 g/mol
Exact Mass944.34
IUPAC Nametert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C49H55Cl2FN6O8/c1-48(2,3)65-46(62)57(25-31-12-15-40(59)54-31)20-19-56-24-30-21-28(11-14-34(30)45(56)61)44-43(51)36(17-18-53-44)35-10-8-9-33(42(35)50)29-22-38(52)37(39(23-29)64-7)27-58(47(63)66-49(4,5)6)26-32-13-16-41(60)55-32/h8-11,14,17-18,21-23,31-32H,12-13,15-16,19-20,24-27H2,1-7H3,(H,54,59)(H,55,60)/t31-,32-/m0/s1
InChIKeySRVXXSRITZXNIA-ACHIHNKUSA-N
XLogP9.02
TPSA159.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.92
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170983541) is tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cc(-c2cccc(-c3ccnc(-c4ccc5c(c4)CN(CCN(C[C@@H]4CCC(=O)N4)C(=O)OC(C)(C)C)C5=O)c3Cl)c2Cl)cc(F)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is SRVXXSRITZXNIA-ACHIHNKUSA-N. The full InChI is InChI=1S/C49H55Cl2FN6O8/c1-48(2,3)65-46(62)57(25-31-12-15-40(59)54-31)20-19-56-24-30-21-28(11-14-34(30)45(56)61)44-43(51)36(17-18-53-44)35-10-8-9-33(42(35)50)29-22-38(52)37(39(23-29)64-7)27-58(47(63)66-49(4,5)6)26-32-13-16-41(60)55-32/h8-11,14,17-18,21-23,31-32H,12-13,15-16,19-20,24-27H2,1-7H3,(H,54,59)(H,55,60)/t31-,32-/m0/s1.
What are the key properties of tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 945.92 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[3-fluoro-5-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170983541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).