(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid

C37H47N7O6 — CID 155024808

IUPAC(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C37H47N7O6/c1-3-32(45)40-30(36(48)43-20-21-44(37(49)50)29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-35(47)33(27-12-8-5-9-13-27)41-34(46)31-18-19-38-42(31)2/h4,6-7,10-11,14-19,27,29-30,33H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)(H,49,50)/t29-,30?,33?/m1/s1
InChIKeyONPYSCPATQROFJ-YFQFGRJJSA-N
MW685.83 g/mol
LogP3.61
Rot. Bonds12

About (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid

(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid (PubChem CID 155024808) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
PubChem CID155024808
Molecular FormulaC37H47N7O6
Molecular Weight685.83 g/mol
Exact Mass685.36
IUPAC Name(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C37H47N7O6/c1-3-32(45)40-30(36(48)43-20-21-44(37(49)50)29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-35(47)33(27-12-8-5-9-13-27)41-34(46)31-18-19-38-42(31)2/h4,6-7,10-11,14-19,27,29-30,33H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)(H,49,50)/t29-,30?,33?/m1/s1
InChIKeyONPYSCPATQROFJ-YFQFGRJJSA-N
XLogP3.61
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.83
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
(2R)-2-benzyl-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[formyl-(2-methylpyrazol-3-yl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024822
N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 154618510
tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate
CID 154618344
N-[(1S)-2-[4-[(2S)-2-[(2S)-2-benzyl-4-methylpiperazine-1-carbonyl]-4-oxohexyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 159732306
N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024947
N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618493
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024955
N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677283
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155035976
N-[(1S)-2-[[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677485

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid (CID 155024808) is (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)O)[C@H](Cc2ccccc2)C1.
What is the InChIKey of (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?
The InChIKey is ONPYSCPATQROFJ-YFQFGRJJSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-3-32(45)40-30(36(48)43-20-21-44(37(49)50)29(24-43)22-25-10-6-4-7-11-25)23-26-14-16-28(17-15-26)39-35(47)33(27-12-8-5-9-13-27)41-34(46)31-18-19-38-42(31)2/h4,6-7,10-11,14-19,27,29-30,33H,3,5,8-9,12-13,20-24H2,1-2H3,(H,39,47)(H,40,45)(H,41,46)(H,49,50)/t29-,30?,33?/m1/s1.
What are the key properties of (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid?
(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid has a molecular weight of 685.83 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).