methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate

C37H59N5O9 — CID 70403068

About methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate

methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate (PubChem CID 70403068) has the molecular formula C37H59N5O9 and a molecular weight of 717.91 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate
• PubChem CID: 70403068
• Molecular Formula: C37H59N5O9
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.43
• IUPAC Name: methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)C(N)Cc1c(C)cc(O)cc1C
• InChI: InChI=1S/C37H59N5O9/c1-23-18-27(43)19-24(2)28(23)21-29(38)35(48)42(36(49)51-37(4,5)6)25(3)33(46)40-22-31(44)41-30(20-26-14-10-8-11-15-26)34(47)39-17-13-9-12-16-32(45)50-7/h18-19,25-26,29-30,43H,8-17,20-22,38H2,1-7H3,(H,39,47)(H,40,46)(H,41,44)/t25-,29?,30+/m1/s1
• InChIKey: VJLKDEDXIFUCFI-POFKQXDPSA-N
• XLogP: 3.45
• TPSA: 206.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate (CID 70403068) is methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)C(N)Cc1c(C)cc(O)cc1C.

What is the InChIKey of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate?

The InChIKey is VJLKDEDXIFUCFI-POFKQXDPSA-N. The full InChI is InChI=1S/C37H59N5O9/c1-23-18-27(43)19-24(2)28(23)21-29(38)35(48)42(36(49)51-37(4,5)6)25(3)33(46)40-22-31(44)41-30(20-26-14-10-8-11-15-26)34(47)39-17-13-9-12-16-32(45)50-7/h18-19,25-26,29-30,43H,8-17,20-22,38H2,1-7H3,(H,39,47)(H,40,46)(H,41,44)/t25-,29?,30+/m1/s1.

What are the key properties of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate?

methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate has a molecular weight of 717.91 g/mol, XLogP of 3.45, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70403068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).