(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate

C49H56Cl2N8O12 — CID 157067887

About (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate (PubChem CID 157067887) has the molecular formula C49H56Cl2N8O12 and a molecular weight of 1019.94 g/mol. Its IUPAC name is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate.

Molecular Properties

• Compound Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate
• PubChem CID: 157067887
• Molecular Formula: C49H56Cl2N8O12
• Molecular Weight: 1019.94 g/mol
• Exact Mass: 1018.34
• IUPAC Name: (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate
• SMILES: COC(=O)[C@H](Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)OC.CO[C@@H](Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
• InChI: InChI=1S/C25H29ClN4O6.C24H27ClN4O6/c1-15(2)36-20-11-10-19(12-16(20)3)27-23-28-24(32)30(14-21(34-4)22(31)35-5)25(33)29(23)13-17-6-8-18(26)9-7-17;1-14(2)35-19-10-9-18(11-15(19)3)26-22-27-23(32)29(13-20(34-4)21(30)31)24(33)28(22)12-16-5-7-17(25)8-6-16/h6-12,15,21H,13-14H2,1-5H3,(H,27,28,32);5-11,14,20H,12-13H2,1-4H3,(H,30,31)(H,26,27,32)/t21-;20-/m00/s1
• InChIKey: ACBZDBMNNNGCBZ-UQMKSMMSSA-N
• XLogP: 6.18
• TPSA: 238.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.94
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate?

The IUPAC name of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate (CID 157067887) is (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate.

What is the SMILES notation for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate?

The canonical SMILES for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate is COC(=O)[C@H](Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)OC.CO[C@@H](Cn1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O.

What is the InChIKey of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate?

The InChIKey is ACBZDBMNNNGCBZ-UQMKSMMSSA-N. The full InChI is InChI=1S/C25H29ClN4O6.C24H27ClN4O6/c1-15(2)36-20-11-10-19(12-16(20)3)27-23-28-24(32)30(14-21(34-4)22(31)35-5)25(33)29(23)13-17-6-8-18(26)9-7-17;1-14(2)35-19-10-9-18(11-15(19)3)26-22-27-23(32)29(13-20(34-4)21(30)31)24(33)28(22)12-16-5-7-17(25)8-6-16/h6-12,15,21H,13-14H2,1-5H3,(H,27,28,32);5-11,14,20H,12-13H2,1-4H3,(H,30,31)(H,26,27,32)/t21-;20-/m00/s1.

What are the key properties of (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate?

(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate has a molecular weight of 1019.94 g/mol, XLogP of 6.18, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoic acid;methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methoxypropanoate is sourced from PubChem (CID 157067887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).