2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid

C28H35N7O3 — CID 67331308

IUPAC2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccc(CC(=O)O)cc3)CC2)n1
InChIInChI=1S/C28H35N7O3/c1-18(20-6-4-3-5-7-20)17-30-27-33-26(29-2)34-28(35-27)32-23-14-10-21(11-15-23)25(38)31-22-12-8-19(9-13-22)16-24(36)37/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3,(H,31,38)(H,36,37)(H3,29,30,32,33,34,35)/t18-,21?,23?/m0/s1
InChIKeyBXOKHRBXQXFVGE-RHKCVOJBSA-N
MW517.63 g/mol
LogP4.37
Rot. Bonds11

About 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid

2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid (PubChem CID 67331308) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
PubChem CID67331308
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccc(CC(=O)O)cc3)CC2)n1
InChIInChI=1S/C28H35N7O3/c1-18(20-6-4-3-5-7-20)17-30-27-33-26(29-2)34-28(35-27)32-23-14-10-21(11-15-23)25(38)31-22-12-8-19(9-13-22)16-24(36)37/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3,(H,31,38)(H,36,37)(H3,29,30,32,33,34,35)/t18-,21?,23?/m0/s1
InChIKeyBXOKHRBXQXFVGE-RHKCVOJBSA-N
XLogP4.37
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
CID 67331320
4-[[[4-[[4-(2-methylpropylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 164624717
4-[[[4-[[4-(2-phenylpropylamino)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 59242502
N-[4-[[(3S)-3-phenylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 40790954
N-[4-[1-[(2-naphthalen-2-ylacetyl)amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46468266
N-[4-[1-(benzylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46584043
1-[(2R)-2-phenylpropyl]-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 95629246
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085650
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
N-phenyl-1-(3-phenylbutanoyl)piperidine-4-carboxamide
CID 17409720
N-[4-[1-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 86860974

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid (CID 67331308) is 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid is CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccc(CC(=O)O)cc3)CC2)n1.
What is the InChIKey of 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid?
The InChIKey is BXOKHRBXQXFVGE-RHKCVOJBSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18(20-6-4-3-5-7-20)17-30-27-33-26(29-2)34-28(35-27)32-23-14-10-21(11-15-23)25(38)31-22-12-8-19(9-13-22)16-24(36)37/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3,(H,31,38)(H,36,37)(H3,29,30,32,33,34,35)/t18-,21?,23?/m0/s1.
What are the key properties of 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid?
2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid has a molecular weight of 517.63 g/mol, XLogP of 4.37, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexanecarbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 67331308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).