(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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

C61H84N6O12 — CID 154696214

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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(Cn3cc(C#CC4CC4)cn3)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](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C61H84N6O12/c1-37(2)28-48-58(72)76-42(10)55(69)64(12)51(31-40(7)8)61(75)79-53(33-45-23-25-46(26-24-45)35-67-36-47(34-62-67)27-22-43-20-21-43)57(71)66(14)49(29-38(3)4)59(73)77-41(9)54(68)63(11)50(30-39(5)6)60(74)78-52(56(70)65(48)13)32-44-18-16-15-17-19-44/h15-19,23-26,34,36-43,48-53H,20-21,28-33,35H2,1-14H3/t41-,42-,48+,49+,50+,51+,52-,53-/m1/s1
InChIKeyQMHZQRIRNKIXLJ-QSRXOLGSSA-N
MW1093.37 g/mol
LogP6.67
Rot. Bonds14

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 154696214) has the molecular formula C61H84N6O12 and a molecular weight of 1093.37 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 CID154696214
Molecular FormulaC61H84N6O12
Molecular Weight1093.37 g/mol
Exact Mass1092.61
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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(Cn3cc(C#CC4CC4)cn3)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](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C61H84N6O12/c1-37(2)28-48-58(72)76-42(10)55(69)64(12)51(31-40(7)8)61(75)79-53(33-45-23-25-46(26-24-45)35-67-36-47(34-62-67)27-22-43-20-21-43)57(71)66(14)49(29-38(3)4)59(73)77-41(9)54(68)63(11)50(30-39(5)6)60(74)78-52(56(70)65(48)13)32-44-18-16-15-17-19-44/h15-19,23-26,34,36-43,48-53H,20-21,28-33,35H2,1-14H3/t41-,42-,48+,49+,50+,51+,52-,53-/m1/s1
InChIKeyQMHZQRIRNKIXLJ-QSRXOLGSSA-N
XLogP6.67
TPSA204.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.37
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 154696214) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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(Cn3cc(C#CC4CC4)cn3)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](Cc2ccccc2)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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 QMHZQRIRNKIXLJ-QSRXOLGSSA-N. The full InChI is InChI=1S/C61H84N6O12/c1-37(2)28-48-58(72)76-42(10)55(69)64(12)51(31-40(7)8)61(75)79-53(33-45-23-25-46(26-24-45)35-67-36-47(34-62-67)27-22-43-20-21-43)57(71)66(14)49(29-38(3)4)59(73)77-41(9)54(68)63(11)50(30-39(5)6)60(74)78-52(56(70)65(48)13)32-44-18-16-15-17-19-44/h15-19,23-26,34,36-43,48-53H,20-21,28-33,35H2,1-14H3/t41-,42-,48+,49+,50+,51+,52-,53-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 1093.37 g/mol, XLogP of 6.67, 14 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-benzyl-18-[[4-[[4-(2-cyclopropylethynyl)pyrazol-1-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 154696214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).