(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C30H34N8O4 — CID 10120693

About (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10120693) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 10120693
• Molecular Formula: C30H34N8O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: CCN(Cc1ccncc1)c1nc(NCc2ccccc2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
• InChI: InChI=1S/C30H34N8O4/c1-4-38(20-23-14-16-31-17-15-23)29-35-27(32-19-22-8-6-5-7-9-22)34-28(36-29)33-25(26(39)40)18-21-10-12-24(13-11-21)42-30(41)37(2)3/h5-17,25H,4,18-20H2,1-3H3,(H,39,40)(H2,32,33,34,35,36)/t25-/m0/s1
• InChIKey: WOUGZOBLVKESMU-VWLOTQADSA-N
• XLogP: 4.07
• TPSA: 145.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10120693) is (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCN(Cc1ccncc1)c1nc(NCc2ccccc2)nc(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.

What is the InChIKey of (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is WOUGZOBLVKESMU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-4-38(20-23-14-16-31-17-15-23)29-35-27(32-19-22-8-6-5-7-9-22)34-28(36-29)33-25(26(39)40)18-21-10-12-24(13-11-21)42-30(41)37(2)3/h5-17,25H,4,18-20H2,1-3H3,(H,39,40)(H2,32,33,34,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 570.65 g/mol, XLogP of 4.07, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10120693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).