2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide

C46H50N6O4 — CID 142973055

IUPAC2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)c2)cn1
InChIInChI=1S/C46H50N6O4/c1-32(47-31-43(53)40-20-23-44(48-30-40)52-33(2)12-13-34(52)3)24-38-8-7-9-39(25-38)26-45(54)49-27-35-14-16-36(17-15-35)28-50-46(55)51-29-37-18-21-42(22-19-37)56-41-10-5-4-6-11-41/h4-23,25,30,32,43,47,53H,24,26-29,31H2,1-3H3,(H,49,54)(H2,50,51,55)/t32-,43+/m1/s1
InChIKeySBQYDOWKZQXTPI-ONONTNLGSA-N
MW750.94 g/mol
LogP7.39
Rot. Bonds17

About 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide

2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide (PubChem CID 142973055) has the molecular formula C46H50N6O4 and a molecular weight of 750.94 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide
PubChem CID142973055
Molecular FormulaC46H50N6O4
Molecular Weight750.94 g/mol
Exact Mass750.39
IUPAC Name2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide
SMILESCc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)c2)cn1
InChIInChI=1S/C46H50N6O4/c1-32(47-31-43(53)40-20-23-44(48-30-40)52-33(2)12-13-34(52)3)24-38-8-7-9-39(25-38)26-45(54)49-27-35-14-16-36(17-15-35)28-50-46(55)51-29-37-18-21-42(22-19-37)56-41-10-5-4-6-11-41/h4-23,25,30,32,43,47,53H,24,26-29,31H2,1-3H3,(H,49,54)(H2,50,51,55)/t32-,43+/m1/s1
InChIKeySBQYDOWKZQXTPI-ONONTNLGSA-N
XLogP7.39
TPSA129.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide (CID 142973055) is 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide is Cc1ccc(C)n1-c1ccc([C@@H](O)CN[C@H](C)Cc2cccc(CC(=O)NCc3ccc(CNC(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)c2)cn1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide?
The InChIKey is SBQYDOWKZQXTPI-ONONTNLGSA-N. The full InChI is InChI=1S/C46H50N6O4/c1-32(47-31-43(53)40-20-23-44(48-30-40)52-33(2)12-13-34(52)3)24-38-8-7-9-39(25-38)26-45(54)49-27-35-14-16-36(17-15-35)28-50-46(55)51-29-37-18-21-42(22-19-37)56-41-10-5-4-6-11-41/h4-23,25,30,32,43,47,53H,24,26-29,31H2,1-3H3,(H,49,54)(H2,50,51,55)/t32-,43+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide?
2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide has a molecular weight of 750.94 g/mol, XLogP of 7.39, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-[[(4-phenoxyphenyl)methylcarbamoylamino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 142973055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).