tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C37H51N3O12 — CID 122671141

About tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 122671141) has the molecular formula C37H51N3O12 and a molecular weight of 729.82 g/mol. Its IUPAC name is tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 122671141
• Molecular Formula: C37H51N3O12
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.35
• IUPAC Name: tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CC(OC(=O)CCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C37H51N3O12/c1-20(48-26(42)14-17-38-31(44)22(39-33(46)52-35(5,6)7)10-12-27(43)51-34(2,3)4)32(45)49-24-13-15-37(47)25-19-21-9-11-23(41)29-28(21)36(37,30(24)50-29)16-18-40(25)8/h9,11,13,20,22,25,30,41,47H,10,12,14-19H2,1-8H3,(H,38,44)(H,39,46)/t20?,22?,25-,30+,36+,37-/m1/s1
• InChIKey: PYTUKIVRYBVHDE-SPOJQHSISA-N
• XLogP: 2.67
• TPSA: 199.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 122671141) is tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(OC(=O)CCNC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is PYTUKIVRYBVHDE-SPOJQHSISA-N. The full InChI is InChI=1S/C37H51N3O12/c1-20(48-26(42)14-17-38-31(44)22(39-33(46)52-35(5,6)7)10-12-27(43)51-34(2,3)4)32(45)49-24-13-15-37(47)25-19-21-9-11-23(41)29-28(21)36(37,30(24)50-29)16-18-40(25)8/h9,11,13,20,22,25,30,41,47H,10,12,14-19H2,1-8H3,(H,38,44)(H,39,46)/t20?,22?,25-,30+,36+,37-/m1/s1.

What are the key properties of tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 729.82 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-[1-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 122671141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).