1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide

C60H85N7O13 — CID 154696569

About 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide (PubChem CID 154696569) has the molecular formula C60H85N7O13 and a molecular weight of 1112.38 g/mol. Its IUPAC name is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide
• PubChem CID: 154696569
• Molecular Formula: C60H85N7O13
• Molecular Weight: 1112.38 g/mol
• Exact Mass: 1111.62
• IUPAC Name: 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(C(=O)NC4CC4)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
• InChI: InChI=1S/C60H85N7O13/c1-35(2)26-46-57(73)77-40(10)54(70)64(12)49(29-38(7)8)60(76)80-51(31-42-20-22-43(23-21-42)33-67-34-44(32-61-67)52(68)62-45-24-25-45)56(72)66(14)47(27-36(3)4)58(74)78-39(9)53(69)63(11)48(28-37(5)6)59(75)79-50(55(71)65(46)13)30-41-18-16-15-17-19-41/h15-23,32,34-40,45-51H,24-31,33H2,1-14H3,(H,62,68)/t39-,40-,46+,47+,48+,49+,50-,51-/m1/s1
• InChIKey: FXZXNCOSMZGKGO-NHCPJXCDSA-N
• XLogP: 5.80
• TPSA: 233.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.38
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide?

The IUPAC name of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide (CID 154696569) is 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide?

The canonical SMILES for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(C(=O)NC4CC4)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 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide?

The InChIKey is FXZXNCOSMZGKGO-NHCPJXCDSA-N. The full InChI is InChI=1S/C60H85N7O13/c1-35(2)26-46-57(73)77-40(10)54(70)64(12)49(29-38(7)8)60(76)80-51(31-42-20-22-43(23-21-42)33-67-34-44(32-61-67)52(68)62-45-24-25-45)56(72)66(14)47(27-36(3)4)58(74)78-39(9)53(69)63(11)48(28-37(5)6)59(75)79-50(55(71)65(46)13)30-41-18-16-15-17-19-41/h15-23,32,34-40,45-51H,24-31,33H2,1-14H3,(H,62,68)/t39-,40-,46+,47+,48+,49+,50-,51-/m1/s1.

What are the key properties of 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide?

1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide has a molecular weight of 1112.38 g/mol, XLogP of 5.80, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-benzyl-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]-N-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 154696569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).