tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate

C40H59N5O10 — CID 77430192

About tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate

tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate (PubChem CID 77430192) has the molecular formula C40H59N5O10 and a molecular weight of 769.94 g/mol. Its IUPAC name is tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate
• PubChem CID: 77430192
• Molecular Formula: C40H59N5O10
• Molecular Weight: 769.94 g/mol
• Exact Mass: 769.43
• IUPAC Name: tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate
• SMILES: CCN(CCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
• InChI: InChI=1S/C40H59N5O10/c1-9-45(37(51)52-29-16-13-24-22-27-25-14-15-28(46)34-40(25,17-20-44(27)8)32(24)33(29)53-34)21-19-41-35(49)26(43-30(47)23-31(48)54-38(2,3)4)12-10-11-18-42-36(50)55-39(5,6)7/h13,16,25-27,34H,9-12,14-15,17-23H2,1-8H3,(H,41,49)(H,42,50)(H,43,47)
• InChIKey: BOLWFYYEQRRSAV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 181.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.94
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate?

The IUPAC name of tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate (CID 77430192) is tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate.

What is the SMILES notation for tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate?

The canonical SMILES for tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate is CCN(CCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314.

What is the InChIKey of tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate?

The InChIKey is BOLWFYYEQRRSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5O10/c1-9-45(37(51)52-29-16-13-24-22-27-25-14-15-28(46)34-40(25,17-20-44(27)8)32(24)33(29)53-34)21-19-41-35(49)26(43-30(47)23-31(48)54-38(2,3)4)12-10-11-18-42-36(50)55-39(5,6)7/h13,16,25-27,34H,9-12,14-15,17-23H2,1-8H3,(H,41,49)(H,42,50)(H,43,47).

What are the key properties of tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate?

tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate has a molecular weight of 769.94 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[2-[ethyl-[(3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl)oxycarbonyl]amino]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 77430192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).