(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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

C64H82F4N6O12 — CID 155600303

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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(Cc3cc(F)cnc3F)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(Cc3cc(F)cnc3F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H82F4N6O12/c1-35(2)23-49-61(79)83-39(9)57(75)71(11)52(26-38(7)8)64(82)86-54(30-44-21-17-42(18-22-44)28-46-32-48(66)34-70-56(46)68)60(78)74(14)50(24-36(3)4)62(80)84-40(10)58(76)72(12)51(25-37(5)6)63(81)85-53(59(77)73(49)13)29-43-19-15-41(16-20-43)27-45-31-47(65)33-69-55(45)67/h15-22,31-40,49-54H,23-30H2,1-14H3/t39-,40-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyZBVWRRCUXDOPNZ-PGRHMGKQSA-N
MW1203.38 g/mol
LogP8.19
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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 155600303) has the molecular formula C64H82F4N6O12 and a molecular weight of 1203.38 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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 CID155600303
Molecular FormulaC64H82F4N6O12
Molecular Weight1203.38 g/mol
Exact Mass1202.59
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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(Cc3cc(F)cnc3F)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(Cc3cc(F)cnc3F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H82F4N6O12/c1-35(2)23-49-61(79)83-39(9)57(75)71(11)52(26-38(7)8)64(82)86-54(30-44-21-17-42(18-22-44)28-46-32-48(66)34-70-56(46)68)60(78)74(14)50(24-36(3)4)62(80)84-40(10)58(76)72(12)51(25-37(5)6)63(81)85-53(59(77)73(49)13)29-43-19-15-41(16-20-43)27-45-31-47(65)33-69-55(45)67/h15-22,31-40,49-54H,23-30H2,1-14H3/t39-,40-,49+,50+,51+,52+,53-,54-/m1/s1
InChIKeyZBVWRRCUXDOPNZ-PGRHMGKQSA-N
XLogP8.19
TPSA212.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.38
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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 155600303) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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(Cc3cc(F)cnc3F)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(Cc3cc(F)cnc3F)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-[(2,5-difluoro-3-pyridinyl)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 ZBVWRRCUXDOPNZ-PGRHMGKQSA-N. The full InChI is InChI=1S/C64H82F4N6O12/c1-35(2)23-49-61(79)83-39(9)57(75)71(11)52(26-38(7)8)64(82)86-54(30-44-21-17-42(18-22-44)28-46-32-48(66)34-70-56(46)68)60(78)74(14)50(24-36(3)4)62(80)84-40(10)58(76)72(12)51(25-37(5)6)63(81)85-53(59(77)73(49)13)29-43-19-15-41(16-20-43)27-45-31-47(65)33-69-55(45)67/h15-22,31-40,49-54H,23-30H2,1-14H3/t39-,40-,49+,50+,51+,52+,53-,54-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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-[(2,5-difluoro-3-pyridinyl)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 1203.38 g/mol, XLogP of 8.19, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2,5-difluoro-3-pyridinyl)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 155600303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).