[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

C64H100N6O12 — CID 157400947

About [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (PubChem CID 157400947) has the molecular formula C64H100N6O12 and a molecular weight of 1145.53 g/mol. Its IUPAC name is [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• PubChem CID: 157400947
• Molecular Formula: C64H100N6O12
• Molecular Weight: 1145.53 g/mol
• Exact Mass: 1144.74
• IUPAC Name: [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• SMILES: COC1[C@H](OC(=O)N[C@@H](C(=O)N2CCC(N3CCCC3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.COC1[C@H](OC(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C33H49N3O6.C31H51N3O6/c1-22(2)12-13-26-32(5,42-26)29-28(39-6)25(14-15-33(29)21-40-33)41-31(38)34-27(23(3)4)30(37)36-18-16-35(17-19-36)20-24-10-8-7-9-11-24;1-20(2)9-10-24-30(5,40-24)27-26(37-6)23(11-14-31(27)19-38-31)39-29(36)32-25(21(3)4)28(35)34-17-12-22(13-18-34)33-15-7-8-16-33/h7-12,23,25-29H,13-21H2,1-6H3,(H,34,38);9,21-27H,7-8,10-19H2,1-6H3,(H,32,36)/t25-,26-,27-,28?,29-,32+,33+;23-,24-,25-,26?,27-,30+,31+/m11/s1
• InChIKey: BNDPJAYNLNYCGU-OPZUQHLJSA-N
• XLogP: 8.06
• TPSA: 192.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.53
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The IUPAC name of [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (CID 157400947) is [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

What is the SMILES notation for [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The canonical SMILES for [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is COC1[C@H](OC(=O)N[C@@H](C(=O)N2CCC(N3CCCC3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.COC1[C@H](OC(=O)N[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The InChIKey is BNDPJAYNLNYCGU-OPZUQHLJSA-N. The full InChI is InChI=1S/C33H49N3O6.C31H51N3O6/c1-22(2)12-13-26-32(5,42-26)29-28(39-6)25(14-15-33(29)21-40-33)41-31(38)34-27(23(3)4)30(37)36-18-16-35(17-19-36)20-24-10-8-7-9-11-24;1-20(2)9-10-24-30(5,40-24)27-26(37-6)23(11-14-31(27)19-38-31)39-29(36)32-25(21(3)4)28(35)34-17-12-22(13-18-34)33-15-7-8-16-33/h7-12,23,25-29H,13-21H2,1-6H3,(H,34,38);9,21-27H,7-8,10-19H2,1-6H3,(H,32,36)/t25-,26-,27-,28?,29-,32+,33+;23-,24-,25-,26?,27-,30+,31+/m11/s1.

What are the key properties of [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate has a molecular weight of 1145.53 g/mol, XLogP of 8.06, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate;[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 157400947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).