2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide

C88H116N8O16 — CID 22952800

IUPAC2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(CC2OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc3ccc(NC(=O)C(Cc4ccc(OCc5ccccc5)cc4)NC(C)=O)cc3)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C88H116N8O16/c1-55(2)43-75-85(103)111-79(49-65-27-35-69(36-28-65)91-81(99)73(89-61(11)97)47-63-31-39-71(40-32-63)107-53-67-23-19-17-20-24-67)83(101)95(15)78(46-58(7)8)88(106)110-60(10)52-94(14)76(44-56(3)4)86(104)112-80(84(102)96(16)77(45-57(5)6)87(105)109-59(9)51-93(75)13)50-66-29-37-70(38-30-66)92-82(100)74(90-62(12)98)48-64-33-41-72(42-34-64)108-54-68-25-21-18-22-26-68/h17-42,55-60,73-80H,43-54H2,1-16H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)
InChIKeyNZMIUBFEENRKSL-UHFFFAOYSA-N
MW1541.94 g/mol
LogP11.14
Rot. Bonds28

About 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide

2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 22952800) has the molecular formula C88H116N8O16 and a molecular weight of 1541.94 g/mol. Its IUPAC name is 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID22952800
Molecular FormulaC88H116N8O16
Molecular Weight1541.94 g/mol
Exact Mass1540.85
IUPAC Name2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESCC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(CC2OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc3ccc(NC(=O)C(Cc4ccc(OCc5ccccc5)cc4)NC(C)=O)cc3)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C88H116N8O16/c1-55(2)43-75-85(103)111-79(49-65-27-35-69(36-28-65)91-81(99)73(89-61(11)97)47-63-31-39-71(40-32-63)107-53-67-23-19-17-20-24-67)83(101)95(15)78(46-58(7)8)88(106)110-60(10)52-94(14)76(44-56(3)4)86(104)112-80(84(102)96(16)77(45-57(5)6)87(105)109-59(9)51-93(75)13)50-66-29-37-70(38-30-66)92-82(100)74(90-62(12)98)48-64-33-41-72(42-34-64)108-54-68-25-21-18-22-26-68/h17-42,55-60,73-80H,43-54H2,1-16H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)
InChIKeyNZMIUBFEENRKSL-UHFFFAOYSA-N
XLogP11.14
TPSA287.16 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.94
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide (CID 22952800) is 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide is CC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(CC2OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C(=O)C(Cc3ccc(NC(=O)C(Cc4ccc(OCc5ccccc5)cc4)NC(C)=O)cc3)OC(=O)C(CC(C)C)N(C)CC(C)OC(=O)C(CC(C)C)N(C)C2=O)cc1.
What is the InChIKey of 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is NZMIUBFEENRKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H116N8O16/c1-55(2)43-75-85(103)111-79(49-65-27-35-69(36-28-65)91-81(99)73(89-61(11)97)47-63-31-39-71(40-32-63)107-53-67-23-19-17-20-24-67)83(101)95(15)78(46-58(7)8)88(106)110-60(10)52-94(14)76(44-56(3)4)86(104)112-80(84(102)96(16)77(45-57(5)6)87(105)109-59(9)51-93(75)13)50-66-29-37-70(38-30-66)92-82(100)74(90-62(12)98)48-64-33-41-72(42-34-64)108-54-68-25-21-18-22-26-68/h17-42,55-60,73-80H,43-54H2,1-16H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100).
What are the key properties of 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide?
2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 1541.94 g/mol, XLogP of 11.14, 28 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[4-[[14-[[4-[[2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]phenyl]methyl]-4,8,10,16,20,22-hexamethyl-5,11,17,23-tetrakis(2-methylpropyl)-3,6,12,15,18,24-hexaoxo-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracos-2-yl]methyl]phenyl]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 22952800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).