(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C25H32N8O5 — CID 10142935

IUPAC(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCc1cc(Nc2nc(NC3CCCCC3)nc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)n2)on1
InChIInChI=1S/C25H32N8O5/c1-15-13-20(38-32-15)28-24-30-22(26-17-7-5-4-6-8-17)29-23(31-24)27-19(21(34)35)14-16-9-11-18(12-10-16)37-25(36)33(2)3/h9-13,17,19H,4-8,14H2,1-3H3,(H,34,35)(H3,26,27,28,29,30,31)/t19-/m0/s1
InChIKeyRSSXCZUIMVSLKL-IBGZPJMESA-N
MW524.58 g/mol
LogP3.82
Rot. Bonds10

About (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10142935) has the molecular formula C25H32N8O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10142935
Molecular FormulaC25H32N8O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCc1cc(Nc2nc(NC3CCCCC3)nc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)n2)on1
InChIInChI=1S/C25H32N8O5/c1-15-13-20(38-32-15)28-24-30-22(26-17-7-5-4-6-8-17)29-23(31-24)27-19(21(34)35)14-16-9-11-18(12-10-16)37-25(36)33(2)3/h9-13,17,19H,4-8,14H2,1-3H3,(H,34,35)(H3,26,27,28,29,30,31)/t19-/m0/s1
InChIKeyRSSXCZUIMVSLKL-IBGZPJMESA-N
XLogP3.82
TPSA167.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10142935) is (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is Cc1cc(Nc2nc(NC3CCCCC3)nc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)n2)on1.
What is the InChIKey of (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is RSSXCZUIMVSLKL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N8O5/c1-15-13-20(38-32-15)28-24-30-22(26-17-7-5-4-6-8-17)29-23(31-24)27-19(21(34)35)14-16-9-11-18(12-10-16)37-25(36)33(2)3/h9-13,17,19H,4-8,14H2,1-3H3,(H,34,35)(H3,26,27,28,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 524.58 g/mol, XLogP of 3.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(cyclohexylamino)-6-[(3-methyl-1,2-oxazol-5-yl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10142935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).