[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate

C30H48N4O5 — CID 142752349

IUPAC[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@H](c2cnn(C[C@@H]3CCN(C)C3)c2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H48N4O5/c1-19(2)8-9-24-29(5,39-24)27-26(36-7)23(10-12-30(27)18-37-30)38-28(35)32-25(20(3)4)22-14-31-34(17-22)16-21-11-13-33(6)15-21/h8,14,17,20-21,23-27H,9-13,15-16,18H2,1-7H3,(H,32,35)/t21-,23-,24-,25+,26-,27-,29+,30+/m1/s1
InChIKeyQXGXDNSCOQDRPN-WBAMADLCSA-N
MW544.74 g/mol
LogP4.33
Rot. Bonds10

About [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate

[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate (PubChem CID 142752349) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Name[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate
PubChem CID142752349
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Name[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate
SMILESCO[C@@H]1[C@H](OC(=O)N[C@H](c2cnn(C[C@@H]3CCN(C)C3)c2)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C30H48N4O5/c1-19(2)8-9-24-29(5,39-24)27-26(36-7)23(10-12-30(27)18-37-30)38-28(35)32-25(20(3)4)22-14-31-34(17-22)16-21-11-13-33(6)15-21/h8,14,17,20-21,23-27H,9-13,15-16,18H2,1-7H3,(H,32,35)/t21-,23-,24-,25+,26-,27-,29+,30+/m1/s1
InChIKeyQXGXDNSCOQDRPN-WBAMADLCSA-N
XLogP4.33
TPSA93.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.33
H-Bond Donors ≤ 51
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-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate with MolForge

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Related Compounds

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10273058
[(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] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 24890921
[(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] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 6918653
[(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-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
CID 16734438
[(3R,4S,5S,6R)-5-methoxy-4-[(2S,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 10166530
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[(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] N-(7-methyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 140853693
[(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] N-[(2R)-3-methyl-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]butan-2-yl]carbamate
CID 139297632
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 14988890
4-[[(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]oxycarbonylamino]benzoic acid
CID 138689978
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(propan-2-ylamino)acetate
CID 58680456

Frequently Asked Questions

What is the IUPAC name of [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate?
The IUPAC name of [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate (CID 142752349) is [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate.
What is the SMILES notation for [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate?
The canonical SMILES for [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@H](c2cnn(C[C@@H]3CCN(C)C3)c2)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,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate?
The InChIKey is QXGXDNSCOQDRPN-WBAMADLCSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-19(2)8-9-24-29(5,39-24)27-26(36-7)23(10-12-30(27)18-37-30)38-28(35)32-25(20(3)4)22-14-31-34(17-22)16-21-11-13-33(6)15-21/h8,14,17,20-21,23-27H,9-13,15-16,18H2,1-7H3,(H,32,35)/t21-,23-,24-,25+,26-,27-,29+,30+/m1/s1.
What are the key properties of [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate?
[(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate has a molecular weight of 544.74 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate is sourced from PubChem (CID 142752349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).