methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

C35H46N6O9 — CID 86691304

About methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (PubChem CID 86691304) has the molecular formula C35H46N6O9 and a molecular weight of 694.79 g/mol. Its IUPAC name is methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
• PubChem CID: 86691304
• Molecular Formula: C35H46N6O9
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.33
• IUPAC Name: methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cc(O)cc(OCCCNC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C
• InChI: InChI=1S/C35H46N6O9/c1-21-29(22(2)40-33(39-21)36-13-8-11-23-10-7-12-25(42)16-23)31(45)41-28(32(46)48-6)20-38-30(44)24-17-26(43)19-27(18-24)49-15-9-14-37-34(47)50-35(3,4)5/h7,10,12,16-19,28,42-43H,8-9,11,13-15,20H2,1-6H3,(H,37,47)(H,38,44)(H,41,45)(H,36,39,40)/t28-/m0/s1
• InChIKey: CXPMXQONXIKOJO-NDEPHWFRSA-N
• XLogP: 3.54
• TPSA: 210.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (CID 86691304) is methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1cc(O)cc(OCCCNC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.

What is the InChIKey of methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

The InChIKey is CXPMXQONXIKOJO-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H46N6O9/c1-21-29(22(2)40-33(39-21)36-13-8-11-23-10-7-12-25(42)16-23)31(45)41-28(32(46)48-6)20-38-30(44)24-17-26(43)19-27(18-24)49-15-9-14-37-34(47)50-35(3,4)5/h7,10,12,16-19,28,42-43H,8-9,11,13-15,20H2,1-6H3,(H,37,47)(H,38,44)(H,41,45)(H,36,39,40)/t28-/m0/s1.

What are the key properties of methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?

methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate has a molecular weight of 694.79 g/mol, XLogP of 3.54, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 86691304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).