N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide

C64H90N10O14 — CID 154696046

About N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide

N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide (PubChem CID 154696046) has the molecular formula C64H90N10O14 and a molecular weight of 1223.48 g/mol. Its IUPAC name is N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide
• PubChem CID: 154696046
• Molecular Formula: C64H90N10O14
• Molecular Weight: 1223.48 g/mol
• Exact Mass: 1222.66
• IUPAC Name: N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide
• SMILES: CC(=O)Nc1ccn(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(Cn5ccc(NC(C)=O)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)n1
• InChI: InChI=1S/C64H90N10O14/c1-37(2)29-49-61(81)85-41(9)57(77)69(13)52(32-40(7)8)64(84)88-54(34-46-19-23-48(24-20-46)36-74-28-26-56(68-74)66-44(12)76)60(80)72(16)50(30-38(3)4)62(82)86-42(10)58(78)70(14)51(31-39(5)6)63(83)87-53(59(79)71(49)15)33-45-17-21-47(22-18-45)35-73-27-25-55(67-73)65-43(11)75/h17-28,37-42,49-54H,29-36H2,1-16H3,(H,65,67,75)(H,66,68,76)/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1
• InChIKey: VCEXBDMNYMWJPA-RUBPFBLNSA-N
• XLogP: 6.07
• TPSA: 280.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.48
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
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 N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide?

The IUPAC name of N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide (CID 154696046) is N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide?

The canonical SMILES for N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(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(Cn5ccc(NC(C)=O)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)n1.

What is the InChIKey of N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide?

The InChIKey is VCEXBDMNYMWJPA-RUBPFBLNSA-N. The full InChI is InChI=1S/C64H90N10O14/c1-37(2)29-49-61(81)85-41(9)57(77)69(13)52(32-40(7)8)64(84)88-54(34-46-19-23-48(24-20-46)36-74-28-26-56(68-74)66-44(12)76)60(80)72(16)50(30-38(3)4)62(82)86-42(10)58(78)70(14)51(31-39(5)6)63(83)87-53(59(79)71(49)15)33-45-17-21-47(22-18-45)35-73-27-25-55(67-73)65-43(11)75/h17-28,37-42,49-54H,29-36H2,1-16H3,(H,65,67,75)(H,66,68,76)/t41-,42-,49+,50+,51+,52+,53-,54-/m1/s1.

What are the key properties of N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide?

N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide has a molecular weight of 1223.48 g/mol, XLogP of 6.07, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[[(2R,5S,8R,11S,14R,17S,20R,23S)-14-[[4-[(3-acetamidopyrazol-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]pyrazol-3-yl]acetamide is sourced from PubChem (CID 154696046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).