methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C47H63ClN10O10 — CID 159391936

About methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 159391936) has the molecular formula C47H63ClN10O10 and a molecular weight of 963.53 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• PubChem CID: 159391936
• Molecular Formula: C47H63ClN10O10
• Molecular Weight: 963.53 g/mol
• Exact Mass: 962.44
• IUPAC Name: methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
• SMILES: COC(=O)[C@H](CN)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.Cl
• InChI: InChI=1S/C26H35N5O6.C21H27N5O4.ClH/c1-14-21(22(33)31-19(23(34)36-6)13-27-25(35)37-26(3,4)5)15(2)29-24(28-14)30-17-11-10-16-8-7-9-20(32)18(16)12-17;1-11-18(19(28)26-16(10-22)20(29)30-3)12(2)24-21(23-11)25-14-8-7-13-5-4-6-17(27)15(13)9-14;/h7-9,17,19,32H,10-13H2,1-6H3,(H,27,35)(H,31,33)(H,28,29,30);4-6,14,16,27H,7-10,22H2,1-3H3,(H,26,28)(H,23,24,25);1H/t17?,19-;14?,16-;/m00./s1
• InChIKey: XQVRAKXBFLBPEM-POTLPRDTSA-N
• XLogP: 3.98
• TPSA: 291.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 159391936) is methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

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

The canonical SMILES for methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is COC(=O)[C@H](CN)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1c(C)nc(NC2CCc3cccc(O)c3C2)nc1C.Cl.

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

The InChIKey is XQVRAKXBFLBPEM-POTLPRDTSA-N. The full InChI is InChI=1S/C26H35N5O6.C21H27N5O4.ClH/c1-14-21(22(33)31-19(23(34)36-6)13-27-25(35)37-26(3,4)5)15(2)29-24(28-14)30-17-11-10-16-8-7-9-20(32)18(16)12-17;1-11-18(19(28)26-16(10-22)20(29)30-3)12(2)24-21(23-11)25-14-8-7-13-5-4-6-17(27)15(13)9-14;/h7-9,17,19,32H,10-13H2,1-6H3,(H,27,35)(H,31,33)(H,28,29,30);4-6,14,16,27H,7-10,22H2,1-3H3,(H,26,28)(H,23,24,25);1H/t17?,19-;14?,16-;/m00./s1.

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

methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 963.53 g/mol, XLogP of 3.98, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 159391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).