(2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate

C51H56N14O10 — CID 159533831

About (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate

(2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate (PubChem CID 159533831) has the molecular formula C51H56N14O10 and a molecular weight of 1025.10 g/mol. Its IUPAC name is (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate
• PubChem CID: 159533831
• Molecular Formula: C51H56N14O10
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.43
• IUPAC Name: (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cnccn1)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.Cc1nc(NC2CCc3cccc(O)c3C2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cnccn1)C(=O)O
• InChI: InChI=1S/C26H29N7O5.C25H27N7O5/c1-14-22(24(36)33-20(25(37)38-3)13-29-23(35)19-12-27-9-10-28-19)15(2)31-26(30-14)32-17-8-7-16-5-4-6-21(34)18(16)11-17;1-13-21(23(35)32-19(24(36)37)12-28-22(34)18-11-26-8-9-27-18)14(2)30-25(29-13)31-16-7-6-15-4-3-5-20(33)17(15)10-16/h4-6,9-10,12,17,20,34H,7-8,11,13H2,1-3H3,(H,29,35)(H,33,36)(H,30,31,32);3-5,8-9,11,16,19,33H,6-7,10,12H2,1-2H3,(H,28,34)(H,32,35)(H,36,37)(H,29,30,31)/t17?,20-;16?,19-/m00/s1
• InChIKey: MDILSZVHWICVBK-YIMDAXQYSA-N
• XLogP: 2.43
• TPSA: 347.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate?

The IUPAC name of (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate (CID 159533831) is (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate.

What is the SMILES notation for (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate?

The canonical SMILES for (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cnccn1)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.Cc1nc(NC2CCc3cccc(O)c3C2)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cnccn1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate?

The InChIKey is MDILSZVHWICVBK-YIMDAXQYSA-N. The full InChI is InChI=1S/C26H29N7O5.C25H27N7O5/c1-14-22(24(36)33-20(25(37)38-3)13-29-23(35)19-12-27-9-10-28-19)15(2)31-26(30-14)32-17-8-7-16-5-4-6-21(34)18(16)11-17;1-13-21(23(35)32-19(24(36)37)12-28-22(34)18-11-26-8-9-27-18)14(2)30-25(29-13)31-16-7-6-15-4-3-5-20(33)17(15)10-16/h4-6,9-10,12,17,20,34H,7-8,11,13H2,1-3H3,(H,29,35)(H,33,36)(H,30,31,32);3-5,8-9,11,16,19,33H,6-7,10,12H2,1-2H3,(H,28,34)(H,32,35)(H,36,37)(H,29,30,31)/t17?,20-;16?,19-/m00/s1.

What are the key properties of (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate?

(2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate has a molecular weight of 1025.10 g/mol, XLogP of 2.43, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(pyrazine-2-carbonylamino)propanoate is sourced from PubChem (CID 159533831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).