(2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C31H35N7O4 — CID 134344906

About (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 134344906) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• PubChem CID: 134344906
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](C)Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C31H35N7O4/c1-21(28(39)37(2)23-11-15-25(41-4)16-12-23)34-30-32-20-33-31(36-30)35-27(19-22-9-7-6-8-10-22)29(40)38(3)24-13-17-26(42-5)18-14-24/h6-18,20-21,27H,19H2,1-5H3,(H2,32,33,34,35,36)/t21-,27-/m0/s1
• InChIKey: KLLCWMOOBFEGPM-IDISGSTGSA-N
• XLogP: 4.04
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 134344906) is (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](C)Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)N(C)c3ccc(OC)cc3)n2)cc1.

What is the InChIKey of (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?

The InChIKey is KLLCWMOOBFEGPM-IDISGSTGSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-21(28(39)37(2)23-11-15-25(41-4)16-12-23)34-30-32-20-33-31(36-30)35-27(19-22-9-7-6-8-10-22)29(40)38(3)24-13-17-26(42-5)18-14-24/h6-18,20-21,27H,19H2,1-5H3,(H2,32,33,34,35,36)/t21-,27-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?

(2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 569.67 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 134344906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).