(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C64H84F4N8O12 — CID 155600301

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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](Cc2ccc(Cc3cncnc3C(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)C(=O)O[C@H](Cc2ccc(Cc3cncnc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H84F4N8O12/c1-35(2)23-47-61(81)85-39(9)57(77)73(11)50(26-38(7)8)64(84)88-52(30-44-21-17-42(18-22-44)28-46-32-70-34-72-54(46)56(67)68)60(80)76(14)48(24-36(3)4)62(82)86-40(10)58(78)74(12)49(25-37(5)6)63(83)87-51(59(79)75(47)13)29-43-19-15-41(16-20-43)27-45-31-69-33-71-53(45)55(65)66/h15-22,31-40,47-52,55-56H,23-30H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyHMIFCBURQYBJCT-ZWDCDDMESA-N
MW1233.41 g/mol
LogP8.30
Rot. Bonds18

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 155600301) has the molecular formula C64H84F4N8O12 and a molecular weight of 1233.41 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID155600301
Molecular FormulaC64H84F4N8O12
Molecular Weight1233.41 g/mol
Exact Mass1232.61
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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](Cc2ccc(Cc3cncnc3C(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)C(=O)O[C@H](Cc2ccc(Cc3cncnc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H84F4N8O12/c1-35(2)23-47-61(81)85-39(9)57(77)73(11)50(26-38(7)8)64(84)88-52(30-44-21-17-42(18-22-44)28-46-32-70-34-72-54(46)56(67)68)60(80)76(14)48(24-36(3)4)62(82)86-40(10)58(78)74(12)49(25-37(5)6)63(83)87-51(59(79)75(47)13)29-43-19-15-41(16-20-43)27-45-31-69-33-71-53(45)55(65)66/h15-22,31-40,47-52,55-56H,23-30H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyHMIFCBURQYBJCT-ZWDCDDMESA-N
XLogP8.30
TPSA238.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.41
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 155600301) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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](Cc2ccc(Cc3cncnc3C(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)C(=O)O[C@H](Cc2ccc(Cc3cncnc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is HMIFCBURQYBJCT-ZWDCDDMESA-N. The full InChI is InChI=1S/C64H84F4N8O12/c1-35(2)23-47-61(81)85-39(9)57(77)73(11)50(26-38(7)8)64(84)88-52(30-44-21-17-42(18-22-44)28-46-32-70-34-72-54(46)56(67)68)60(80)76(14)48(24-36(3)4)62(82)86-40(10)58(78)74(12)49(25-37(5)6)63(83)87-51(59(79)75(47)13)29-43-19-15-41(16-20-43)27-45-31-69-33-71-53(45)55(65)66/h15-22,31-40,47-52,55-56H,23-30H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-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-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1233.41 g/mol, XLogP of 8.30, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(difluoromethyl)pyrimidin-5-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 155600301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).