(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C170H234F18N12O40 — CID 158417169

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1C.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.C[C@H]1OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O
InChIInChI=1S/C60H86F2N4O12.C56H76F8N4O14.C54H72F8N4O14/c1-35-49(67)65(15)45(33-59(9,10)61)55(73)77-48(32-40-23-27-42(28-24-40)58(6,7)8)52(70)64(14)44(30-38-19-20-38)54(72)76-36(2)50(68)66(16)46(34-60(11,12)62)56(74)78-47(31-39-21-25-41(26-22-39)57(3,4)5)51(69)63(13)43(53(71)75-35)29-37-17-18-37;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-29(2)23-37-47(71)75-31(5)43(67)65(13)40(28-52(9,10)56)50(74)78-42(26-34-17-21-36(22-18-34)80-54(60,61)62)46(70)64(12)38(24-30(3)4)48(72)76-32(6)44(68)66(14)39(27-51(7,8)55)49(73)77-41(45(69)63(37)11)25-33-15-19-35(20-16-33)79-53(57,58)59/h21-28,35-38,43-48H,17-20,29-34H2,1-16H3;17-24,31-32,37-42H,25-30H2,1-16H3;15-22,29-32,37-42H,23-28H2,1-14H3/t35-,36-,43+,44+,45+,46+,47-,48-;2*31-,32-,37+,38+,39+,40+,41-,42-/m111/s1
InChIKeyHAAQAGMQNHFQDJ-KFDXUNFQSA-N
MW3427.75 g/mol
LogP24.02
Rot. Bonds38

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 158417169) has the molecular formula C170H234F18N12O40 and a molecular weight of 3427.75 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID158417169
Molecular FormulaC170H234F18N12O40
Molecular Weight3427.75 g/mol
Exact Mass3425.64
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1C.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.C[C@H]1OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O
InChIInChI=1S/C60H86F2N4O12.C56H76F8N4O14.C54H72F8N4O14/c1-35-49(67)65(15)45(33-59(9,10)61)55(73)77-48(32-40-23-27-42(28-24-40)58(6,7)8)52(70)64(14)44(30-38-19-20-38)54(72)76-36(2)50(68)66(16)46(34-60(11,12)62)56(74)78-47(31-39-21-25-41(26-22-39)57(3,4)5)51(69)63(13)43(53(71)75-35)29-37-17-18-37;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-29(2)23-37-47(71)75-31(5)43(67)65(13)40(28-52(9,10)56)50(74)78-42(26-34-17-21-36(22-18-34)80-54(60,61)62)46(70)64(12)38(24-30(3)4)48(72)76-32(6)44(68)66(14)39(27-51(7,8)55)49(73)77-41(45(69)63(37)11)25-33-15-19-35(20-16-33)79-53(57,58)59/h21-28,35-38,43-48H,17-20,29-34H2,1-16H3;17-24,31-32,37-42H,25-30H2,1-16H3;15-22,29-32,37-42H,23-28H2,1-14H3/t35-,36-,43+,44+,45+,46+,47-,48-;2*31-,32-,37+,38+,39+,40+,41-,42-/m111/s1
InChIKeyHAAQAGMQNHFQDJ-KFDXUNFQSA-N
XLogP24.02
TPSA596.24 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003427.75
LogP ≤ 524.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 158417169) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)N1C.C[C@H]1OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)(C)C)N(C)C(=O)[C@@H](Cc2ccc(OC(F)(F)F)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.C[C@H]1OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC2CC2)N(C)C(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)OC(=O)[C@H](CC(C)(C)F)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is HAAQAGMQNHFQDJ-KFDXUNFQSA-N. The full InChI is InChI=1S/C60H86F2N4O12.C56H76F8N4O14.C54H72F8N4O14/c1-35-49(67)65(15)45(33-59(9,10)61)55(73)77-48(32-40-23-27-42(28-24-40)58(6,7)8)52(70)64(14)44(30-38-19-20-38)54(72)76-36(2)50(68)66(16)46(34-60(11,12)62)56(74)78-47(31-39-21-25-41(26-22-39)57(3,4)5)51(69)63(13)43(53(71)75-35)29-37-17-18-37;1-31-43(69)65(13)39(29-53(9,10)57)49(75)79-42(26-34-19-23-36(24-20-34)82-56(62,63)64)46(72)68(16)38(28-52(6,7)8)48(74)78-32(2)44(70)66(14)40(30-54(11,12)58)50(76)80-41(25-33-17-21-35(22-18-33)81-55(59,60)61)45(71)67(15)37(47(73)77-31)27-51(3,4)5;1-29(2)23-37-47(71)75-31(5)43(67)65(13)40(28-52(9,10)56)50(74)78-42(26-34-17-21-36(22-18-34)80-54(60,61)62)46(70)64(12)38(24-30(3)4)48(72)76-32(6)44(68)66(14)39(27-51(7,8)55)49(73)77-41(45(69)63(37)11)25-33-15-19-35(20-16-33)79-53(57,58)59/h21-28,35-38,43-48H,17-20,29-34H2,1-16H3;17-24,31-32,37-42H,25-30H2,1-16H3;15-22,29-32,37-42H,23-28H2,1-14H3/t35-,36-,43+,44+,45+,46+,47-,48-;2*31-,32-,37+,38+,39+,40+,41-,42-/m111/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 3427.75 g/mol, XLogP of 24.02, 38 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[(4-tert-butylphenyl)methyl]-3,15-bis(cyclopropylmethyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2,2-dimethylpropyl)-9,21-bis(2-fluoro-2-methylpropyl)-4,10,12,16,22,24-hexamethyl-6,18-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-9,21-bis(2-methylpropyl)-12,24-bis[[4-(trifluoromethoxy)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 158417169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).