benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)

C127H131NO9 — CID 159473537

About benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)

benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne) (PubChem CID 159473537) has the molecular formula C127H131NO9 and a molecular weight of 1815.44 g/mol. Its IUPAC name is benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne).

Molecular Properties

• Compound Name: benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)
• PubChem CID: 159473537
• Molecular Formula: C127H131NO9
• Molecular Weight: 1815.44 g/mol
• Exact Mass: 1813.98
• IUPAC Name: benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)
• SMILES: C#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.CC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C76H121NO9.3C14H2.C9H4/c1-9-59(64-37-23-18-32-53(64)44-58(78)49-76(42-28-15-29-43-76)51-77-74(84)86-75(6,7)8)69(79)45-54-33-19-24-38-65(54)60(10-2)70(80)46-55-34-20-25-39-66(55)61(11-3)71(81)47-56-35-21-26-40-67(56)62(12-4)72(82)48-57-36-22-27-41-68(57)63(13-5)73(83)85-50-52-30-16-14-17-31-52;3*1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h14,16-17,30-31,53-57,59-68H,9-13,15,18-29,32-51H2,1-8H3,(H,77,84);3*1-2H;1H,2H3/t53-,54-,55-,56-,57-,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-;;;;/m1..../s1
• InChIKey: LWCAOEMKXFRYOB-LDFBJSGASA-N
• XLogP: 20.01
• TPSA: 149.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1815.44
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)?

The IUPAC name of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne) (CID 159473537) is benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne).

What is the SMILES notation for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)?

The canonical SMILES for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne) is C#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#C.CC[C@H](C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)C[C@H]1CCCC[C@H]1[C@H](CC)C(=O)OCc1ccccc1)[C@@H]1CCCC[C@@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)?

The InChIKey is LWCAOEMKXFRYOB-LDFBJSGASA-N. The full InChI is InChI=1S/C76H121NO9.3C14H2.C9H4/c1-9-59(64-37-23-18-32-53(64)44-58(78)49-76(42-28-15-29-43-76)51-77-74(84)86-75(6,7)8)69(79)45-54-33-19-24-38-65(54)60(10-2)70(80)46-55-34-20-25-39-66(55)61(11-3)71(81)47-56-35-21-26-40-67(56)62(12-4)72(82)48-57-36-22-27-41-68(57)63(13-5)73(83)85-50-52-30-16-14-17-31-52;3*1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-8-6-4-2/h14,16-17,30-31,53-57,59-68H,9-13,15,18-29,32-51H2,1-8H3,(H,77,84);3*1-2H;1H,2H3/t53-,54-,55-,56-,57-,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-;;;;/m1..../s1.

What are the key properties of benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne)?

benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne) has a molecular weight of 1815.44 g/mol, XLogP of 20.01, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[(3S)-3-[(1R,2R)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate;nona-1,3,5,7-tetrayne;tris(tetradeca-1,3,5,7,9,11,13-heptayne) is sourced from PubChem (CID 159473537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).