4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

C31H41N7O3 — CID 164624717

IUPAC4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCC(C)CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C31H41N7O3/c1-20(2)17-33-29-36-30(34-18-21(3)23-7-5-4-6-8-23)38-31(37-29)35-26-15-13-24(14-16-26)27(39)32-19-22-9-11-25(12-10-22)28(40)41/h4-12,20-21,24,26H,13-19H2,1-3H3,(H,32,39)(H,40,41)(H3,33,34,35,36,37,38)/t21-,24?,26?/m0/s1
InChIKeyMLTOZUMAPMDLLF-YFPLAWBCSA-N
MW559.72 g/mol
LogP5.14
Rot. Bonds13

About 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid

4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 164624717) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID164624717
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC Name4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESCC(C)CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C31H41N7O3/c1-20(2)17-33-29-36-30(34-18-21(3)23-7-5-4-6-8-23)38-31(37-29)35-26-15-13-24(14-16-26)27(39)32-19-22-9-11-25(12-10-22)28(40)41/h4-12,20-21,24,26H,13-19H2,1-3H3,(H,32,39)(H,40,41)(H3,33,34,35,36,37,38)/t21-,24?,26?/m0/s1
InChIKeyMLTOZUMAPMDLLF-YFPLAWBCSA-N
XLogP5.14
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 59242502
2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 67331308
4-[[[4-[(4-methyl-1,3,5-triazin-2-yl)amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 59242533
4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
CID 67331320
cumene;N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
CID 171096980
1-[4-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 25261618
4-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672608
N-[(2-hydroxyphenyl)methyl]-4-[[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
CID 69288355
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877
N-benzyl-1-(2-phenylpropanoyl)piperidine-4-carboxamide
CID 11035504
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carboxamide
CID 68885137
N-benzyl-2-(cyclopropylamino)-6-methylpyrimidine-4-carboxamide
CID 109319665

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 164624717) is 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is CC(C)CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is MLTOZUMAPMDLLF-YFPLAWBCSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-20(2)17-33-29-36-30(34-18-21(3)23-7-5-4-6-8-23)38-31(37-29)35-26-15-13-24(14-16-26)27(39)32-19-22-9-11-25(12-10-22)28(40)41/h4-12,20-21,24,26H,13-19H2,1-3H3,(H,32,39)(H,40,41)(H3,33,34,35,36,37,38)/t21-,24?,26?/m0/s1.
What are the key properties of 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid?
4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 559.72 g/mol, XLogP of 5.14, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 164624717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).