1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile

C64H86N10O12 — CID 154695996

About 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 154695996) has the molecular formula C64H86N10O12 and a molecular weight of 1187.45 g/mol. Its IUPAC name is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile
• PubChem CID: 154695996
• Molecular Formula: C64H86N10O12
• Molecular Weight: 1187.45 g/mol
• Exact Mass: 1186.64
• IUPAC Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile
• SMILES: Cc1nn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5cc(C#N)c(C)n5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)cc1C#N
• InChI: InChI=1S/C64H86N10O12/c1-37(2)25-51-61(79)83-43(11)57(75)69(13)54(28-40(7)8)64(82)86-56(30-46-19-23-48(24-20-46)34-74-36-50(32-66)42(10)68-74)60(78)72(16)52(26-38(3)4)62(80)84-44(12)58(76)70(14)53(27-39(5)6)63(81)85-55(59(77)71(51)15)29-45-17-21-47(22-18-45)33-73-35-49(31-65)41(9)67-73/h17-24,35-40,43-44,51-56H,25-30,33-34H2,1-16H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: DTXVSKQPOFILQQ-LXNBAUPASA-N
• XLogP: 6.51
• TPSA: 269.66 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.45
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile?

The IUPAC name of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile (CID 154695996) is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile.

What is the SMILES notation for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile?

The canonical SMILES for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile is Cc1nn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5cc(C#N)c(C)n5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)cc1C#N.

What is the InChIKey of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile?

The InChIKey is DTXVSKQPOFILQQ-LXNBAUPASA-N. The full InChI is InChI=1S/C64H86N10O12/c1-37(2)25-51-61(79)83-43(11)57(75)69(13)54(28-40(7)8)64(82)86-56(30-46-19-23-48(24-20-46)34-74-36-50(32-66)42(10)68-74)60(78)72(16)52(26-38(3)4)62(80)84-44(12)58(76)70(14)53(27-39(5)6)63(81)85-55(59(77)71(51)15)29-45-17-21-47(22-18-45)33-73-35-49(31-65)41(9)67-73/h17-24,35-40,43-44,51-56H,25-30,33-34H2,1-16H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1.

What are the key properties of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile?

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 1187.45 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(4-cyano-3-methylpyrazol-1-yl)methyl]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]methyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 154695996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).