(2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

C92H157N7O21 — CID 158865036

About (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

(2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (PubChem CID 158865036) has the molecular formula C92H157N7O21 and a molecular weight of 1697.30 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
• PubChem CID: 158865036
• Molecular Formula: C92H157N7O21
• Molecular Weight: 1697.30 g/mol
• Exact Mass: 1696.14
• IUPAC Name: (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
• SMILES: C.C.CC(C)[C@H](C)C(=O)NCCCN(C)C.CO[C@@H]1[C@H](OC(=O)C[C@@H](C(=O)NCCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2.CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)C[C@@H](C(=O)NCCCN(C)C)C(C)C)CO2
• InChI: InChI=1S/2C28H48N2O6.C23H29NO8.C11H24N2O.2CH4/c2*1-18(2)10-11-22-27(5,36-22)25-24(33-8)21(12-13-28(25)17-34-28)35-23(31)16-20(19(3)4)26(32)29-14-9-15-30(6)7;1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-9(2)10(3)11(14)12-7-6-8-13(4)5;;/h2*10,19-22,24-25H,9,11-17H2,1-8H3,(H,29,32);5-10,14,17-20H,11-13H2,1-4H3;9-10H,6-8H2,1-5H3,(H,12,14);2*1H4/b;;10-5+;;;/t20-,21-,22-,24-,25?,27?,28+;20-,21-,22-,24-,25-,27+,28+;17-,18-,19-,20?,22?,23+;10-;;/m1110../s1
• InChIKey: JBCUIOVNWHUFBA-PYPDXHRMSA-N
• XLogP: 13.33
• TPSA: 331.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.30
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (CID 158865036) is (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.

What is the SMILES notation for (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The canonical SMILES for (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is C.C.CC(C)[C@H](C)C(=O)NCCCN(C)C.CO[C@@H]1[C@H](OC(=O)C[C@@H](C(=O)NCCCN(C)C)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2.CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)C[C@@H](C(=O)NCCCN(C)C)C(C)C)CO2.

What is the InChIKey of (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The InChIKey is JBCUIOVNWHUFBA-PYPDXHRMSA-N. The full InChI is InChI=1S/2C28H48N2O6.C23H29NO8.C11H24N2O.2CH4/c2*1-18(2)10-11-22-27(5,36-22)25-24(33-8)21(12-13-28(25)17-34-28)35-23(31)16-20(19(3)4)26(32)29-14-9-15-30(6)7;1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-9(2)10(3)11(14)12-7-6-8-13(4)5;;/h2*10,19-22,24-25H,9,11-17H2,1-8H3,(H,29,32);5-10,14,17-20H,11-13H2,1-4H3;9-10H,6-8H2,1-5H3,(H,12,14);2*1H4/b;;10-5+;;;/t20-,21-,22-,24-,25?,27?,28+;20-,21-,22-,24-,25-,27+,28+;17-,18-,19-,20?,22?,23+;10-;;/m1110../s1.

What are the key properties of (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

(2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate has a molecular weight of 1697.30 g/mol, XLogP of 13.33, 39 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(dimethylamino)propyl]-2,3-dimethylbutanamide;methane;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-[3-(dimethylamino)propylcarbamoyl]-4-methylpentanoate;[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 158865036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).