N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

C36H35N7O3 — CID 56942098

IUPACN-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C36H35N7O3/c1-24(44)39-32(20-25-10-4-3-5-11-25)34-41-42-35(43(34)23-26-15-17-28(46-2)18-16-26)33(40-36(45)31-14-8-9-19-37-31)21-27-22-38-30-13-7-6-12-29(27)30/h3-19,22,32-33,38H,20-21,23H2,1-2H3,(H,39,44)(H,40,45)/t32-,33-/m1/s1
InChIKeyLFNRSBOROBEJIW-CZNDPXEESA-N
MW613.72 g/mol
LogP5.34
Rot. Bonds12

About N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (PubChem CID 56942098) has the molecular formula C36H35N7O3 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
PubChem CID56942098
Molecular FormulaC36H35N7O3
Molecular Weight613.72 g/mol
Exact Mass613.28
IUPAC NameN-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C36H35N7O3/c1-24(44)39-32(20-25-10-4-3-5-11-25)34-41-42-35(43(34)23-26-15-17-28(46-2)18-16-26)33(40-36(45)31-14-8-9-19-37-31)21-27-22-38-30-13-7-6-12-29(27)30/h3-19,22,32-33,38H,20-21,23H2,1-2H3,(H,39,44)(H,40,45)/t32-,33-/m1/s1
InChIKeyLFNRSBOROBEJIW-CZNDPXEESA-N
XLogP5.34
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (CID 56942098) is N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is COc1ccc(Cn2c([C@@H](Cc3ccccc3)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?
The InChIKey is LFNRSBOROBEJIW-CZNDPXEESA-N. The full InChI is InChI=1S/C36H35N7O3/c1-24(44)39-32(20-25-10-4-3-5-11-25)34-41-42-35(43(34)23-26-15-17-28(46-2)18-16-26)33(40-36(45)31-14-8-9-19-37-31)21-27-22-38-30-13-7-6-12-29(27)30/h3-19,22,32-33,38H,20-21,23H2,1-2H3,(H,39,44)(H,40,45)/t32-,33-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?
N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[(1R)-1-acetamido-2-phenylethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 56942098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).