methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate

C38H61N5O9 — CID 70403257

About methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate

methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate (PubChem CID 70403257) has the molecular formula C38H61N5O9 and a molecular weight of 731.93 g/mol. Its IUPAC name is methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate
• PubChem CID: 70403257
• Molecular Formula: C38H61N5O9
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.45
• IUPAC Name: methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate
• SMILES: COC(=O)CCCCCN(C)[C@@H](CC1CCCCC1)C(=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H61N5O9/c1-24-19-28(44)20-25(2)29(24)22-30(41-37(50)52-38(4,5)6)35(48)40-26(3)34(47)39-23-32(45)42-36(49)31(21-27-15-11-9-12-16-27)43(7)18-14-10-13-17-33(46)51-8/h19-20,26-27,30-31,44H,9-18,21-23H2,1-8H3,(H,39,47)(H,40,48)(H,41,50)(H,42,45,49)/t26-,30+,31+/m1/s1
• InChIKey: OISUIOAANUNNGE-JZRGNDHQSA-N
• XLogP: 3.71
• TPSA: 192.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	3.71
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)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate?

The IUPAC name of methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate (CID 70403257) is methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate.

What is the SMILES notation for methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate?

The canonical SMILES for methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate is COC(=O)CCCCCN(C)[C@@H](CC1CCCCC1)C(=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate?

The InChIKey is OISUIOAANUNNGE-JZRGNDHQSA-N. The full InChI is InChI=1S/C38H61N5O9/c1-24-19-28(44)20-25(2)29(24)22-30(41-37(50)52-38(4,5)6)35(48)40-26(3)34(47)39-23-32(45)42-36(49)31(21-27-15-11-9-12-16-27)43(7)18-14-10-13-17-33(46)51-8/h19-20,26-27,30-31,44H,9-18,21-23H2,1-8H3,(H,39,47)(H,40,48)(H,41,50)(H,42,45,49)/t26-,30+,31+/m1/s1.

What are the key properties of methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate?

methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate has a molecular weight of 731.93 g/mol, XLogP of 3.71, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-3-cyclohexyl-1-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-oxopropan-2-yl]-methylamino]hexanoate is sourced from PubChem (CID 70403257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).