(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C136H183ClF4N24O22 — CID 161155759

IUPAC(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O
InChIInChI=1S/C34H44ClN7O5.C34H47F2N5O6.C34H44FN7O5.C34H48FN5O6/c1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-20(2)30-34(45)39-28(18-41-9-11-46-12-10-41)32(43)37-17-21(3)13-24-7-5-6-8-29(24)47-19-22(4)38-27(33(44)40-30)16-23-14-25(35)31(42)26(36)15-23;1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-21(2)31-34(44)38-28(19-40-11-13-45-14-12-40)32(42)36-18-22(3)15-25-7-5-6-8-30(25)46-20-23(4)37-27(33(43)39-31)17-24-9-10-29(41)26(35)16-24/h5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-8,14-15,20-22,27-28,30,38,42H,9-13,16-19H2,1-4H3,(H,37,43)(H,39,45)(H,40,44);5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-10,16,21-23,27-28,31,37,41H,11-15,17-20H2,1-4H3,(H,36,42)(H,38,44)(H,39,43)/t21-,22-,26+,27-,30+;21-,22-,27+,28-,30+;21-,22-,26+,27-,30+;22-,23-,27+,28-,31+/m0000/s1
InChIKeyUPGRJJNCKUEQKO-SNJUWMGFSA-N
MW2617.55 g/mol
LogP8.86
Rot. Bonds22

About (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 161155759) has the molecular formula C136H183ClF4N24O22 and a molecular weight of 2617.55 g/mol. Its IUPAC name is (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID161155759
Molecular FormulaC136H183ClF4N24O22
Molecular Weight2617.55 g/mol
Exact Mass2615.36
IUPAC Name(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O
InChIInChI=1S/C34H44ClN7O5.C34H47F2N5O6.C34H44FN7O5.C34H48FN5O6/c1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-20(2)30-34(45)39-28(18-41-9-11-46-12-10-41)32(43)37-17-21(3)13-24-7-5-6-8-29(24)47-19-22(4)38-27(33(44)40-30)16-23-14-25(35)31(42)26(36)15-23;1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-21(2)31-34(44)38-28(19-40-11-13-45-14-12-40)32(42)36-18-22(3)15-25-7-5-6-8-30(25)46-20-23(4)37-27(33(43)39-31)17-24-9-10-29(41)26(35)16-24/h5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-8,14-15,20-22,27-28,30,38,42H,9-13,16-19H2,1-4H3,(H,37,43)(H,39,45)(H,40,44);5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-10,16,21-23,27-28,31,37,41H,11-15,17-20H2,1-4H3,(H,36,42)(H,38,44)(H,39,43)/t21-,22-,26+,27-,30+;21-,22-,27+,28-,30+;21-,22-,26+,27-,30+;22-,23-,27+,28-,31+/m0000/s1
InChIKeyUPGRJJNCKUEQKO-SNJUWMGFSA-N
XLogP8.86
TPSA615.72 Ų
H-Bond Donors22
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.55
LogP ≤ 58.86
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1034

Analyze (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Related Compounds

(4S,6R,9R,12S)-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59277855
(4S,6R,9R,12S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-22-fluoro-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 161182691
(4S,6R,9R,12S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277961
(4S,6R,9R,12S)-12-[(dimethylamino)methyl]-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 59277896
(4S,6R,9R,12S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-12-[(dimethylamino)methyl]-22-fluoro-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 59277953
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-16-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596104
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-4-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596103
(4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076135
2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 11181210
(4S,7R,10S,14S)-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076034
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133080287
(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
CID 133080142

Frequently Asked Questions

What is the IUPAC name of (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 161155759) is (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cc(F)c(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CN2CCOCC2)NC1=O.CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)c(F)c2)N[C@@H](C)COc2ccccc2C[C@H](C)CNC(=O)[C@H](CNc2ncccn2)NC1=O.
What is the InChIKey of (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is UPGRJJNCKUEQKO-SNJUWMGFSA-N. The full InChI is InChI=1S/C34H44ClN7O5.C34H47F2N5O6.C34H44FN7O5.C34H48FN5O6/c1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-20(2)30-34(45)39-28(18-41-9-11-46-12-10-41)32(43)37-17-21(3)13-24-7-5-6-8-29(24)47-19-22(4)38-27(33(44)40-30)16-23-14-25(35)31(42)26(36)15-23;1-20(2)30-33(46)41-27(18-39-34-36-12-7-13-37-34)31(44)38-17-21(3)14-24-8-5-6-9-29(24)47-19-22(4)40-26(32(45)42-30)16-23-10-11-28(43)25(35)15-23;1-21(2)31-34(44)38-28(19-40-11-13-45-14-12-40)32(42)36-18-22(3)15-25-7-5-6-8-30(25)46-20-23(4)37-27(33(43)39-31)17-24-9-10-29(41)26(35)16-24/h5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-8,14-15,20-22,27-28,30,38,42H,9-13,16-19H2,1-4H3,(H,37,43)(H,39,45)(H,40,44);5-13,15,20-22,26-27,30,40,43H,14,16-19H2,1-4H3,(H,38,44)(H,41,46)(H,42,45)(H,36,37,39);5-10,16,21-23,27-28,31,37,41H,11-15,17-20H2,1-4H3,(H,36,42)(H,38,44)(H,39,43)/t21-,22-,26+,27-,30+;21-,22-,27+,28-,30+;21-,22-,26+,27-,30+;22-,23-,27+,28-,31+/m0000/s1.
What are the key properties of (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 2617.55 g/mol, XLogP of 8.86, 22 rotatable bonds, 22 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9R,12S,16S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-12-(morpholin-4-ylmethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;(4S,6R,9R,12S,16S)-6-[(3-fluoro-4-hydroxyphenyl)methyl]-4,16-dimethyl-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 161155759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).