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

C30H39N7O5 — CID 10167016

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

(2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10167016) has the molecular formula C30H39N7O5 and a molecular weight of 577.69 g/mol. Its IUPAC name is (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 10167016
• Molecular Formula: C30H39N7O5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.30
• IUPAC Name: (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: COc1ccc(CCNc2nc(NC3CCCCC3)nc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)n2)cc1
• InChI: InChI=1S/C30H39N7O5/c1-37(2)30(40)42-24-15-11-21(12-16-24)19-25(26(38)39)33-29-35-27(31-18-17-20-9-13-23(41-3)14-10-20)34-28(36-29)32-22-7-5-4-6-8-22/h9-16,22,25H,4-8,17-19H2,1-3H3,(H,38,39)(H3,31,32,33,34,35,36)/t25-/m0/s1
• InChIKey: PIZYEDIUTJARSI-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 150.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10167016) is (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is COc1ccc(CCNc2nc(NC3CCCCC3)nc(N[C@@H](Cc3ccc(OC(=O)N(C)C)cc3)C(=O)O)n2)cc1.

What is the InChIKey of (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is PIZYEDIUTJARSI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39N7O5/c1-37(2)30(40)42-24-15-11-21(12-16-24)19-25(26(38)39)33-29-35-27(31-18-17-20-9-13-23(41-3)14-10-20)34-28(36-29)32-22-7-5-4-6-8-22/h9-16,22,25H,4-8,17-19H2,1-3H3,(H,38,39)(H3,31,32,33,34,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

(2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 577.69 g/mol, XLogP of 4.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(cyclohexylamino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10167016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).