[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate

C32H54FN3O8 — CID 167548475

IUPAC[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCCC(=O)CNF)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H54FN3O8/c1-21(2)13-14-26-31(5,44-26)28-27(40-6)25(15-16-32(28)20-42-32)43-30(39)36-24(22(3)4)19-41-29(38)34-17-11-9-7-8-10-12-23(37)18-35-33/h13,22,24-28,35H,7-12,14-20H2,1-6H3,(H,34,38)(H,36,39)/t24-,25?,26+,27?,28?,31?,32-/m0/s1
InChIKeyCCFRZBOIROVILD-PXALTOTRSA-N
MW627.79 g/mol
LogP4.92
Rot. Bonds19

About [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate

[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate (PubChem CID 167548475) has the molecular formula C32H54FN3O8 and a molecular weight of 627.79 g/mol. Its IUPAC name is [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate
PubChem CID167548475
Molecular FormulaC32H54FN3O8
Molecular Weight627.79 g/mol
Exact Mass627.39
IUPAC Name[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate
SMILESCOC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCCC(=O)CNF)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C32H54FN3O8/c1-21(2)13-14-26-31(5,44-26)28-27(40-6)25(15-16-32(28)20-42-32)43-30(39)36-24(22(3)4)19-41-29(38)34-17-11-9-7-8-10-12-23(37)18-35-33/h13,22,24-28,35H,7-12,14-20H2,1-6H3,(H,34,38)(H,36,39)/t24-,25?,26+,27?,28?,31?,32-/m0/s1
InChIKeyCCFRZBOIROVILD-PXALTOTRSA-N
XLogP4.92
TPSA140.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.92
H-Bond Donors ≤ 53
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-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate?
The IUPAC name of [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate (CID 167548475) is [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate.
What is the SMILES notation for [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate?
The canonical SMILES for [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate is COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCCC(=O)CNF)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate?
The InChIKey is CCFRZBOIROVILD-PXALTOTRSA-N. The full InChI is InChI=1S/C32H54FN3O8/c1-21(2)13-14-26-31(5,44-26)28-27(40-6)25(15-16-32(28)20-42-32)43-30(39)36-24(22(3)4)19-41-29(38)34-17-11-9-7-8-10-12-23(37)18-35-33/h13,22,24-28,35H,7-12,14-20H2,1-6H3,(H,34,38)(H,36,39)/t24-,25?,26+,27?,28?,31?,32-/m0/s1.
What are the key properties of [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate?
[(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate has a molecular weight of 627.79 g/mol, XLogP of 4.92, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-[9-(fluoroamino)-8-oxononyl]carbamate is sourced from PubChem (CID 167548475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).