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

C57H83F2N5O13 — CID 160887862

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCc1ccc(C[C@H]2OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3ccc(N4CCOCC4)cc3)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C57H83F2N5O13/c1-34(2)28-42-52(69)74-38(7)49(66)63(15)45(33-57(10,11)59)55(72)77-47(31-40-20-22-41(23-21-40)64-24-26-73-27-25-64)51(68)61(13)43(29-35(3)4)53(70)75-37(6)48(65)62(14)44(32-56(8,9)58)54(71)76-46(50(67)60(42)12)30-39-18-16-36(5)17-19-39/h16-23,34-35,37-38,42-47H,24-33H2,1-15H3/t37-,38-,42+,43+,44+,45+,46-,47-/m1/s1
InChIKeyQCJJAYSSIPFDAW-FQLOOVTNSA-N
MW1084.31 g/mol
LogP5.99
Rot. Bonds13

About (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 160887862) has the molecular formula C57H83F2N5O13 and a molecular weight of 1084.31 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID160887862
Molecular FormulaC57H83F2N5O13
Molecular Weight1084.31 g/mol
Exact Mass1083.60
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCc1ccc(C[C@H]2OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3ccc(N4CCOCC4)cc3)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C57H83F2N5O13/c1-34(2)28-42-52(69)74-38(7)49(66)63(15)45(33-57(10,11)59)55(72)77-47(31-40-20-22-41(23-21-40)64-24-26-73-27-25-64)51(68)61(13)43(29-35(3)4)53(70)75-37(6)48(65)62(14)44(32-56(8,9)58)54(71)76-46(50(67)60(42)12)30-39-18-16-36(5)17-19-39/h16-23,34-35,37-38,42-47H,24-33H2,1-15H3/t37-,38-,42+,43+,44+,45+,46-,47-/m1/s1
InChIKeyQCJJAYSSIPFDAW-FQLOOVTNSA-N
XLogP5.99
TPSA198.91 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.31
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 160887862) is (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is Cc1ccc(C[C@H]2OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc3ccc(N4CCOCC4)cc3)OC(=O)[C@H](CC(C)(C)F)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is QCJJAYSSIPFDAW-FQLOOVTNSA-N. The full InChI is InChI=1S/C57H83F2N5O13/c1-34(2)28-42-52(69)74-38(7)49(66)63(15)45(33-57(10,11)59)55(72)77-47(31-40-20-22-41(23-21-40)64-24-26-73-27-25-64)51(68)61(13)43(29-35(3)4)53(70)75-37(6)48(65)62(14)44(32-56(8,9)58)54(71)76-46(50(67)60(42)12)30-39-18-16-36(5)17-19-39/h16-23,34-35,37-38,42-47H,24-33H2,1-15H3/t37-,38-,42+,43+,44+,45+,46-,47-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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 1084.31 g/mol, XLogP of 5.99, 13 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)-3,15-bis(2-fluoro-2-methylpropyl)-4,6,10,16,18,22-hexamethyl-12-[(4-methylphenyl)methyl]-9,21-bis(2-methylpropyl)-24-[(4-morpholin-4-ylphenyl)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 160887862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).