2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid

C36H43N7O6S — CID 67685032

IUPAC2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid
SMILESCCC(C)C(CN(CC(=O)C(CC(N)C(=O)O)S(N)(=O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C36H43N7O6S/c1-3-24(2)32(41-35(45)15-29-18-40-23-43(29)19-26-13-11-25(17-37)12-14-26)21-42(20-28-9-6-8-27-7-4-5-10-30(27)28)22-33(44)34(50(39,48)49)16-31(38)36(46)47/h4-14,18,23-24,31-32,34H,3,15-16,19-22,38H2,1-2H3,(H,41,45)(H,46,47)(H2,39,48,49)
InChIKeyXTKDCNMGYLKWNY-UHFFFAOYSA-N
MW701.85 g/mol
LogP2.56
Rot. Bonds18

About 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid

2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid (PubChem CID 67685032) has the molecular formula C36H43N7O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid
PubChem CID67685032
Molecular FormulaC36H43N7O6S
Molecular Weight701.85 g/mol
Exact Mass701.30
IUPAC Name2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid
SMILESCCC(C)C(CN(CC(=O)C(CC(N)C(=O)O)S(N)(=O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C36H43N7O6S/c1-3-24(2)32(41-35(45)15-29-18-40-23-43(29)19-26-13-11-25(17-37)12-14-26)21-42(20-28-9-6-8-27-7-4-5-10-30(27)28)22-33(44)34(50(39,48)49)16-31(38)36(46)47/h4-14,18,23-24,31-32,34H,3,15-16,19-22,38H2,1-2H3,(H,41,45)(H,46,47)(H2,39,48,49)
InChIKeyXTKDCNMGYLKWNY-UHFFFAOYSA-N
XLogP2.56
TPSA214.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.85
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid with MolForge

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Related Compounds

N-[1-[(3-chlorophenyl)methyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 70339853
(2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 67685020
N-[(2S,3S)-1-[(2-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631809
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(4-fluorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]acetamide
CID 142631565
N-[(2S,3S)-1-[(3-chlorophenyl)carbamothioyl-(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631532
methyl (2S)-1-[2-[[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-2-deuterioacetyl]pyrrolidine-2-carboxylate
CID 139774810
(2S)-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[3-(pyridin-4-ylmethyl)imidazol-4-yl]acetyl]amino]pentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 10627964
N-[(2S,3S)-1-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631506
N-[(2S,3S)-1-[benzylcarbamothioyl(naphthalen-1-ylmethyl)amino]-3-methylpentan-2-yl]-2-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetamide
CID 142631633
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-difluorophenyl)methyl-[(4-methoxyphenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
CID 142631896
N-[(2S,3S)-1-[butylcarbamothioyl-[(2,3-dichlorophenyl)methyl]amino]-3-methylpentan-2-yl]-2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetamide
CID 142631861
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-1-[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)carbamothioyl]amino]-3-methylpentan-2-yl]acetamide
CID 142631725

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid?
The IUPAC name of 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid (CID 67685032) is 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid.
What is the SMILES notation for 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid?
The canonical SMILES for 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid is CCC(C)C(CN(CC(=O)C(CC(N)C(=O)O)S(N)(=O)=O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid?
The InChIKey is XTKDCNMGYLKWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6S/c1-3-24(2)32(41-35(45)15-29-18-40-23-43(29)19-26-13-11-25(17-37)12-14-26)21-42(20-28-9-6-8-27-7-4-5-10-30(27)28)22-33(44)34(50(39,48)49)16-31(38)36(46)47/h4-14,18,23-24,31-32,34H,3,15-16,19-22,38H2,1-2H3,(H,41,45)(H,46,47)(H2,39,48,49).
What are the key properties of 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid?
2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid has a molecular weight of 701.85 g/mol, XLogP of 2.56, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]-5-oxo-4-sulfamoylhexanoic acid is sourced from PubChem (CID 67685032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).