[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate

C31H53FN4O8 — CID 146266242

IUPAC[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNF)C(C)C)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C31H53FN4O8/c1-20(2)11-12-24-30(5,44-24)27-26(40-6)23(13-14-31(27)19-42-31)43-29(39)36-22(21(3)4)18-41-28(38)34-16-10-8-7-9-15-33-25(37)17-35-32/h11,21-24,26-27,35H,7-10,12-19H2,1-6H3,(H,33,37)(H,34,38)(H,36,39)/t22-,23?,24+,26?,27?,30?,31?/m0/s1
InChIKeyKOEKMCAPVDSKLY-CXFXRYJJSA-N
MW628.78 g/mol
LogP3.69
Rot. Bonds18

About [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate

[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate (PubChem CID 146266242) has the molecular formula C31H53FN4O8 and a molecular weight of 628.78 g/mol. Its IUPAC name is [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate
PubChem CID146266242
Molecular FormulaC31H53FN4O8
Molecular Weight628.78 g/mol
Exact Mass628.38
IUPAC Name[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNF)C(C)C)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C31H53FN4O8/c1-20(2)11-12-24-30(5,44-24)27-26(40-6)23(13-14-31(27)19-42-31)43-29(39)36-22(21(3)4)18-41-28(38)34-16-10-8-7-9-15-33-25(37)17-35-32/h11,21-24,26-27,35H,7-10,12-19H2,1-6H3,(H,33,37)(H,34,38)(H,36,39)/t22-,23?,24+,26?,27?,30?,31?/m0/s1
InChIKeyKOEKMCAPVDSKLY-CXFXRYJJSA-N
XLogP3.69
TPSA152.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.78
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate?
The IUPAC name of [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate (CID 146266242) is [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate.
What is the SMILES notation for [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate?
The canonical SMILES for [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate is COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCNC(=O)CNF)C(C)C)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate?
The InChIKey is KOEKMCAPVDSKLY-CXFXRYJJSA-N. The full InChI is InChI=1S/C31H53FN4O8/c1-20(2)11-12-24-30(5,44-24)27-26(40-6)23(13-14-31(27)19-42-31)43-29(39)36-22(21(3)4)18-41-28(38)34-16-10-8-7-9-15-33-25(37)17-35-32/h11,21-24,26-27,35H,7-10,12-19H2,1-6H3,(H,33,37)(H,34,38)(H,36,39)/t22-,23?,24+,26?,27?,30?,31?/m0/s1.
What are the key properties of [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate?
[(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate has a molecular weight of 628.78 g/mol, XLogP of 3.69, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[[2-(fluoroamino)acetyl]amino]hexyl]carbamate is sourced from PubChem (CID 146266242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).