(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

C202H249N33O22S3 — CID 159443021

IUPAC(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1)C(C)C
InChIInChI=1S/C69H85N11O8S.C67H83N11O7S.C66H81N11O7S/c1-47(2)65(79-40-54-11-5-6-13-60(54)49(79)4)68(83)80-43-59(81)38-62(80)67(82)71-39-53-15-14-52(66-48(3)72-46-89-66)36-64(53)88-33-27-78-42-57-37-58(78)41-77(57)26-31-84-30-24-75-20-22-76(23-21-75)25-32-87-63-17-16-56-35-55(63)45-86-29-8-7-28-85-44-50-10-9-12-51(34-50)61-18-19-70-69(73-56)74-61;1-47(2)63(77-42-54-12-5-6-14-58(54)49(77)4)66(81)78-43-57(79)40-60(78)65(80)69-41-53-16-15-52(64-48(3)70-46-86-64)39-62(53)85-36-32-76-29-25-74(26-30-76)22-10-21-73-23-27-75(28-24-73)31-35-84-61-18-17-56-38-55(61)45-83-34-8-7-33-82-44-50-11-9-13-51(37-50)59-19-20-68-67(71-56)72-59;1-46(2)62(76-41-53-11-5-6-13-57(53)48(76)4)65(80)77-42-56(78)39-59(77)64(79)68-40-52-15-14-51(63-47(3)69-45-85-63)38-61(52)84-35-31-75-28-24-73(25-29-75)21-20-72-22-26-74(27-23-72)30-34-83-60-17-16-55-37-54(60)44-82-33-8-7-32-81-43-49-10-9-12-50(36-49)58-18-19-67-66(70-55)71-58/h5-19,34-36,46-47,57-59,62,65,81H,4,20-33,37-45H2,1-3H3,(H,71,82)(H,70,73,74);5-9,11-20,37-39,46-47,57,60,63,79H,4,10,21-36,40-45H2,1-3H3,(H,69,80)(H,68,71,72);5-19,36-38,45-46,56,59,62,78H,4,20-35,39-44H2,1-3H3,(H,68,79)(H,67,70,71)/b3*8-7+/t57-,58-,59+,62-,65-;57-,60+,63+;56-,59+,62+/m011/s1
InChIKeyLSKHLEJPDWVUHB-AGCWBAQUSA-N
MW3587.62 g/mol
LogP23.66
Rot. Bonds58

About (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 159443021) has the molecular formula C202H249N33O22S3 and a molecular weight of 3587.62 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID159443021
Molecular FormulaC202H249N33O22S3
Molecular Weight3587.62 g/mol
Exact Mass3584.85
IUPAC Name(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESC=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1)C(C)C
InChIInChI=1S/C69H85N11O8S.C67H83N11O7S.C66H81N11O7S/c1-47(2)65(79-40-54-11-5-6-13-60(54)49(79)4)68(83)80-43-59(81)38-62(80)67(82)71-39-53-15-14-52(66-48(3)72-46-89-66)36-64(53)88-33-27-78-42-57-37-58(78)41-77(57)26-31-84-30-24-75-20-22-76(23-21-75)25-32-87-63-17-16-56-35-55(63)45-86-29-8-7-28-85-44-50-10-9-12-51(34-50)61-18-19-70-69(73-56)74-61;1-47(2)63(77-42-54-12-5-6-14-58(54)49(77)4)66(81)78-43-57(79)40-60(78)65(80)69-41-53-16-15-52(64-48(3)70-46-86-64)39-62(53)85-36-32-76-29-25-74(26-30-76)22-10-21-73-23-27-75(28-24-73)31-35-84-61-18-17-56-38-55(61)45-83-34-8-7-33-82-44-50-11-9-13-51(37-50)59-19-20-68-67(71-56)72-59;1-46(2)62(76-41-53-11-5-6-13-57(53)48(76)4)65(80)77-42-56(78)39-59(77)64(79)68-40-52-15-14-51(63-47(3)69-45-85-63)38-61(52)84-35-31-75-28-24-73(25-29-75)21-20-72-22-26-74(27-23-72)30-34-83-60-17-16-55-37-54(60)44-82-33-8-7-32-81-43-49-10-9-12-50(36-49)58-18-19-67-66(70-55)71-58/h5-19,34-36,46-47,57-59,62,65,81H,4,20-33,37-45H2,1-3H3,(H,71,82)(H,70,73,74);5-9,11-20,37-39,46-47,57,60,63,79H,4,10,21-36,40-45H2,1-3H3,(H,69,80)(H,68,71,72);5-19,36-38,45-46,56,59,62,78H,4,20-35,39-44H2,1-3H3,(H,68,79)(H,67,70,71)/b3*8-7+/t57-,58-,59+,62-,65-;57-,60+,63+;56-,59+,62+/m011/s1
InChIKeyLSKHLEJPDWVUHB-AGCWBAQUSA-N
XLogP23.66
TPSA529.61 Ų
H-Bond Donors9
H-Bond Acceptors52
Rotatable Bonds58
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003587.62
LogP ≤ 523.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide with MolForge

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What is the IUPAC name of (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide (CID 159443021) is (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1CCN(CCN2CCN(CCOc3ccc4cc3COC/C=C/COCc3cccc(c3)-c3ccnc(n3)N4)CC2)CC1)C(C)C.C=C1c2ccccc2CN1[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1OCCN1C[C@@H]2C[C@H]1CN2CCOCCN1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1)C(C)C.
What is the InChIKey of (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LSKHLEJPDWVUHB-AGCWBAQUSA-N. The full InChI is InChI=1S/C69H85N11O8S.C67H83N11O7S.C66H81N11O7S/c1-47(2)65(79-40-54-11-5-6-13-60(54)49(79)4)68(83)80-43-59(81)38-62(80)67(82)71-39-53-15-14-52(66-48(3)72-46-89-66)36-64(53)88-33-27-78-42-57-37-58(78)41-77(57)26-31-84-30-24-75-20-22-76(23-21-75)25-32-87-63-17-16-56-35-55(63)45-86-29-8-7-28-85-44-50-10-9-12-51(34-50)61-18-19-70-69(73-56)74-61;1-47(2)63(77-42-54-12-5-6-14-58(54)49(77)4)66(81)78-43-57(79)40-60(78)65(80)69-41-53-16-15-52(64-48(3)70-46-86-64)39-62(53)85-36-32-76-29-25-74(26-30-76)22-10-21-73-23-27-75(28-24-73)31-35-84-61-18-17-56-38-55(61)45-83-34-8-7-33-82-44-50-11-9-13-51(37-50)59-19-20-68-67(71-56)72-59;1-46(2)62(76-41-53-11-5-6-13-57(53)48(76)4)65(80)77-42-56(78)39-59(77)64(79)68-40-52-15-14-51(63-47(3)69-45-85-63)38-61(52)84-35-31-75-28-24-73(25-29-75)21-20-72-22-26-74(27-23-72)30-34-83-60-17-16-55-37-54(60)44-82-33-8-7-32-81-43-49-10-9-12-50(36-49)58-18-19-67-66(70-55)71-58/h5-19,34-36,46-47,57-59,62,65,81H,4,20-33,37-45H2,1-3H3,(H,71,82)(H,70,73,74);5-9,11-20,37-39,46-47,57,60,63,79H,4,10,21-36,40-45H2,1-3H3,(H,69,80)(H,68,71,72);5-19,36-38,45-46,56,59,62,78H,4,20-35,39-44H2,1-3H3,(H,68,79)(H,67,70,71)/b3*8-7+/t57-,58-,59+,62-,65-;57-,60+,63+;56-,59+,62+/m011/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 3587.62 g/mol, XLogP of 23.66, 58 rotatable bonds, 9 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[[2-[2-[4-[3-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-methylidene-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159443021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).