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

C61H89N7O14S — CID 154696013

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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](Cc2ccc(Cn3cc(S(=O)(=O)N4CCCCC4)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/C61H89N7O14S/c1-38(2)29-48-58(73)79-43(10)55(70)64(12)51(32-41(7)8)61(76)82-53(34-45-23-25-46(26-24-45)36-67-37-47(35-62-67)83(77,78)68-27-19-16-20-28-68)57(72)66(14)49(30-39(3)4)59(74)80-42(9)54(69)63(11)50(31-40(5)6)60(75)81-52(56(71)65(48)13)33-44-21-17-15-18-22-44/h15,17-18,21-26,35,37-43,48-53H,16,19-20,27-34,36H2,1-14H3/t42-,43-,48+,49+,50+,51+,52-,53-/m1/s1
InChIKeyFOSJFGQBWIIKGM-CSVUMHAZSA-N
MW1176.48 g/mol
LogP6.08
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696013) has the molecular formula C61H89N7O14S and a molecular weight of 1176.48 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID154696013
Molecular FormulaC61H89N7O14S
Molecular Weight1176.48 g/mol
Exact Mass1175.62
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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](Cc2ccc(Cn3cc(S(=O)(=O)N4CCCCC4)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/C61H89N7O14S/c1-38(2)29-48-58(73)79-43(10)55(70)64(12)51(32-41(7)8)61(76)82-53(34-45-23-25-46(26-24-45)36-67-37-47(35-62-67)83(77,78)68-27-19-16-20-28-68)57(72)66(14)49(30-39(3)4)59(74)80-42(9)54(69)63(11)50(31-40(5)6)60(75)81-52(56(71)65(48)13)33-44-21-17-15-18-22-44/h15,17-18,21-26,35,37-43,48-53H,16,19-20,27-34,36H2,1-14H3/t42-,43-,48+,49+,50+,51+,52-,53-/m1/s1
InChIKeyFOSJFGQBWIIKGM-CSVUMHAZSA-N
XLogP6.08
TPSA241.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.48
LogP ≤ 56.08
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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696013) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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](Cc2ccc(Cn3cc(S(=O)(=O)N4CCCCC4)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-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is FOSJFGQBWIIKGM-CSVUMHAZSA-N. The full InChI is InChI=1S/C61H89N7O14S/c1-38(2)29-48-58(73)79-43(10)55(70)64(12)51(32-41(7)8)61(76)82-53(34-45-23-25-46(26-24-45)36-67-37-47(35-62-67)83(77,78)68-27-19-16-20-28-68)57(72)66(14)49(30-39(3)4)59(74)80-42(9)54(69)63(11)50(31-40(5)6)60(75)81-52(56(71)65(48)13)33-44-21-17-15-18-22-44/h15,17-18,21-26,35,37-43,48-53H,16,19-20,27-34,36H2,1-14H3/t42-,43-,48+,49+,50+,51+,52-,53-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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 1176.48 g/mol, XLogP of 6.08, 16 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-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]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 154696013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).