[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate

C36H53N3O8 — CID 89173210

IUPAC[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc1)CO2
InChIInChI=1S/C36H53N3O8/c1-22(2)9-15-28-35(7,47-28)31-30(44-8)26(17-19-36(31)21-45-36)46-33(43)37-20-18-24-10-12-25(13-11-24)39-32(42)23(3)38-29(41)16-14-27(40)34(4,5)6/h9-13,23,26,28,30-31H,14-21H2,1-8H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26+,28+,30+,31+,35?,36-/m0/s1
InChIKeySGIFXAHJDWDXGF-MBRDGYFNSA-N
MW655.83 g/mol
LogP4.87
Rot. Bonds14

About [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate (PubChem CID 89173210) has the molecular formula C36H53N3O8 and a molecular weight of 655.83 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate
PubChem CID89173210
Molecular FormulaC36H53N3O8
Molecular Weight655.83 g/mol
Exact Mass655.38
IUPAC Name[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate
SMILESCO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc1)CO2
InChIInChI=1S/C36H53N3O8/c1-22(2)9-15-28-35(7,47-28)31-30(44-8)26(17-19-36(31)21-45-36)46-33(43)37-20-18-24-10-12-25(13-11-24)39-32(42)23(3)38-29(41)16-14-27(40)34(4,5)6/h9-13,23,26,28,30-31H,14-21H2,1-8H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26+,28+,30+,31+,35?,36-/m0/s1
InChIKeySGIFXAHJDWDXGF-MBRDGYFNSA-N
XLogP4.87
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.83
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate?
The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate (CID 89173210) is [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate is CO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCCc1ccc(NC(=O)[C@H](C)NC(=O)CCC(=O)C(C)(C)C)cc1)CO2.
What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate?
The InChIKey is SGIFXAHJDWDXGF-MBRDGYFNSA-N. The full InChI is InChI=1S/C36H53N3O8/c1-22(2)9-15-28-35(7,47-28)31-30(44-8)26(17-19-36(31)21-45-36)46-33(43)37-20-18-24-10-12-25(13-11-24)39-32(42)23(3)38-29(41)16-14-27(40)34(4,5)6/h9-13,23,26,28,30-31H,14-21H2,1-8H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26+,28+,30+,31+,35?,36-/m0/s1.
What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate?
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate has a molecular weight of 655.83 g/mol, XLogP of 4.87, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-[(5,5-dimethyl-4-oxohexanoyl)amino]propanoyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 89173210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).