benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate

C40H56N2O8 — CID 159834553

About benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate

benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate (PubChem CID 159834553) has the molecular formula C40H56N2O8 and a molecular weight of 692.89 g/mol. Its IUPAC name is benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate.

Molecular Properties

• Compound Name: benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
• PubChem CID: 159834553
• Molecular Formula: C40H56N2O8
• Molecular Weight: 692.89 g/mol
• Exact Mass: 692.40
• IUPAC Name: benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(=O)CCC(=O)OCc1ccccc1)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C40H56N2O8/c1-39(2,3)50-38(48)41-34(27-17-10-7-11-18-27)37(47)42-23-29-33(40(29,4)5)35(42)31(44)22-28(21-25-15-12-16-25)36(46)30(43)19-20-32(45)49-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-29,33-35H,7,10-12,15-24H2,1-5H3,(H,41,48)/t28?,29-,33-,34-,35+/m0/s1
• InChIKey: VTYVLLHNQHWCTN-SHAJPGKCSA-N
• XLogP: 6.37
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate?

The IUPAC name of benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate (CID 159834553) is benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate.

What is the SMILES notation for benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate?

The canonical SMILES for benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(=O)CCC(=O)OCc1ccccc1)C2(C)C)C1CCCCC1.

What is the InChIKey of benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate?

The InChIKey is VTYVLLHNQHWCTN-SHAJPGKCSA-N. The full InChI is InChI=1S/C40H56N2O8/c1-39(2,3)50-38(48)41-34(27-17-10-7-11-18-27)37(47)42-23-29-33(40(29,4)5)35(42)31(44)22-28(21-25-15-12-16-25)36(46)30(43)19-20-32(45)49-24-26-13-8-6-9-14-26/h6,8-9,13-14,25,27-29,33-35H,7,10-12,15-24H2,1-5H3,(H,41,48)/t28?,29-,33-,34-,35+/m0/s1.

What are the key properties of benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate?

benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate has a molecular weight of 692.89 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate is sourced from PubChem (CID 159834553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).