tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid

C143H136Cl3N15O20 — CID 158446598

IUPACtert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)OC(C)(C)C)c4c3)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C50H44ClN5O6.C49H50ClN5O8.C44H42ClN5O6/c1-31-38(29-61-47-23-46(39(27-58)22-44(47)51)60-28-34-20-33(24-52)25-53-26-34)8-6-10-41(31)42-11-7-9-40(32(42)2)36-14-12-35(13-15-36)37-16-17-45-43(21-37)48(55-30-54-45)56(18-19-57)49(59)62-50(3,4)5;1-30-36(28-62-45-23-44(61-27-33-19-32(24-51)25-52-26-33)35(21-42(45)50)9-6-11-37(57)22-46(58)59)10-7-13-39(30)40-14-8-12-38(31(40)2)34-15-16-43-41(20-34)47(54-29-53-43)55(17-18-56)48(60)63-49(3,4)5;1-27-33(7-4-10-36(27)37-11-5-9-35(28(37)2)31-12-13-40-38(17-31)44(48-14-15-51)50-26-49-40)25-56-42-20-41(55-24-30-16-29(21-46)22-47-23-30)32(18-39(42)45)6-3-8-34(52)19-43(53)54/h6-17,20-23,25-27,30,57H,18-19,28-29H2,1-5H3;7-8,10,12-16,19-21,23,25-26,29,37,56-57H,6,9,11,17-18,22,27-28H2,1-5H3,(H,58,59);4-5,7,9-13,16-18,20,22-23,26,34,51-52H,3,6,8,14-15,19,24-25H2,1-2H3,(H,53,54)(H,48,49,50)/t;37-;34-/m.11/s1
InChIKeyHDLUXJCBTJOIMR-AYUZJXKFSA-N
MW2491.10 g/mol
LogP28.64
Rot. Bonds47

About tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid

tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (PubChem CID 158446598) has the molecular formula C143H136Cl3N15O20 and a molecular weight of 2491.10 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
PubChem CID158446598
Molecular FormulaC143H136Cl3N15O20
Molecular Weight2491.10 g/mol
Exact Mass2487.92
IUPAC Nametert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)OC(C)(C)C)c4c3)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C
InChIInChI=1S/C50H44ClN5O6.C49H50ClN5O8.C44H42ClN5O6/c1-31-38(29-61-47-23-46(39(27-58)22-44(47)51)60-28-34-20-33(24-52)25-53-26-34)8-6-10-41(31)42-11-7-9-40(32(42)2)36-14-12-35(13-15-36)37-16-17-45-43(21-37)48(55-30-54-45)56(18-19-57)49(59)62-50(3,4)5;1-30-36(28-62-45-23-44(61-27-33-19-32(24-51)25-52-26-33)35(21-42(45)50)9-6-11-37(57)22-46(58)59)10-7-13-39(30)40-14-8-12-38(31(40)2)34-15-16-43-41(20-34)47(54-29-53-43)55(17-18-56)48(60)63-49(3,4)5;1-27-33(7-4-10-36(27)37-11-5-9-35(28(37)2)31-12-13-40-38(17-31)44(48-14-15-51)50-26-49-40)25-56-42-20-41(55-24-30-16-29(21-46)22-47-23-30)32(18-39(42)45)6-3-8-34(52)19-43(53)54/h6-17,20-23,25-27,30,57H,18-19,28-29H2,1-5H3;7-8,10,12-16,19-21,23,25-26,29,37,56-57H,6,9,11,17-18,22,27-28H2,1-5H3,(H,58,59);4-5,7,9-13,16-18,20,22-23,26,34,51-52H,3,6,8,14-15,19,24-25H2,1-2H3,(H,53,54)(H,48,49,50)/t;37-;34-/m.11/s1
InChIKeyHDLUXJCBTJOIMR-AYUZJXKFSA-N
XLogP28.64
TPSA506.69 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002491.10
LogP ≤ 528.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid with MolForge

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Related Compounds

5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(pyrimidin-4-ylmethylcarbamoyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
CID 134299040
5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(pyrimidin-4-ylmethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-N-(pyrimidin-4-ylmethyl)benzamide
CID 134299044
5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 135145670
5-[[4-Chloro-2-formyl-5-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 135145672
(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
CID 135181619
[6-[4-[3-[3-[[2-Chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid
CID 135360798
(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 135361540
4-[[5-Chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 135361543
(3S)-4-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 135361729
4-[[5-Chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 135361730
tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate
CID 140933744
4-[[5-Chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]butanoic acid
CID 142459802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?
The IUPAC name of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid (CID 158446598) is tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid.
What is the SMILES notation for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?
The canonical SMILES for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)OC(C)(C)C)c4c3)cc2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(N(CCO)C(=O)OC(C)(C)C)c3c2)c1C.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CCC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2ccc3ncnc(NCCO)c3c2)c1C.
What is the InChIKey of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?
The InChIKey is HDLUXJCBTJOIMR-AYUZJXKFSA-N. The full InChI is InChI=1S/C50H44ClN5O6.C49H50ClN5O8.C44H42ClN5O6/c1-31-38(29-61-47-23-46(39(27-58)22-44(47)51)60-28-34-20-33(24-52)25-53-26-34)8-6-10-41(31)42-11-7-9-40(32(42)2)36-14-12-35(13-15-36)37-16-17-45-43(21-37)48(55-30-54-45)56(18-19-57)49(59)62-50(3,4)5;1-30-36(28-62-45-23-44(61-27-33-19-32(24-51)25-52-26-33)35(21-42(45)50)9-6-11-37(57)22-46(58)59)10-7-13-39(30)40-14-8-12-38(31(40)2)34-15-16-43-41(20-34)47(54-29-53-43)55(17-18-56)48(60)63-49(3,4)5;1-27-33(7-4-10-36(27)37-11-5-9-35(28(37)2)31-12-13-40-38(17-31)44(48-14-15-51)50-26-49-40)25-56-42-20-41(55-24-30-16-29(21-46)22-47-23-30)32(18-39(42)45)6-3-8-34(52)19-43(53)54/h6-17,20-23,25-27,30,57H,18-19,28-29H2,1-5H3;7-8,10,12-16,19-21,23,25-26,29,37,56-57H,6,9,11,17-18,22,27-28H2,1-5H3,(H,58,59);4-5,7,9-13,16-18,20,22-23,26,34,51-52H,3,6,8,14-15,19,24-25H2,1-2H3,(H,53,54)(H,48,49,50)/t;37-;34-/m.11/s1.
What are the key properties of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid?
tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid has a molecular weight of 2491.10 g/mol, XLogP of 28.64, 47 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-(2-hydroxyethylamino)quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid;(3R)-6-[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 158446598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).