[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate

C31H52N4O8 — CID 123890972

IUPAC[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
SMILESCOC1C(OC(=O)NC(COC(=O)NCCCCCCNC(=O)CN)C(C)C)=CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C31H52N4O8/c1-20(2)11-12-24-30(5,43-24)27-26(39-6)23(13-14-31(27)19-41-31)42-29(38)35-22(21(3)4)18-40-28(37)34-16-10-8-7-9-15-33-25(36)17-32/h11,13,21-22,24,26-27H,7-10,12,14-19,32H2,1-6H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyWEURBXXFZFWRDT-UHFFFAOYSA-N
MW608.78 g/mol
LogP3.30
Rot. Bonds17

About [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate

[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate (PubChem CID 123890972) has the molecular formula C31H52N4O8 and a molecular weight of 608.78 g/mol. Its IUPAC name is [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate.

Molecular Properties

Compound Name[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
PubChem CID123890972
Molecular FormulaC31H52N4O8
Molecular Weight608.78 g/mol
Exact Mass608.38
IUPAC Name[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
SMILESCOC1C(OC(=O)NC(COC(=O)NCCCCCCNC(=O)CN)C(C)C)=CCC2(CO2)C1C1(C)OC1CC=C(C)C
InChIInChI=1S/C31H52N4O8/c1-20(2)11-12-24-30(5,43-24)27-26(39-6)23(13-14-31(27)19-41-31)42-29(38)35-22(21(3)4)18-40-28(37)34-16-10-8-7-9-15-33-25(36)17-32/h11,13,21-22,24,26-27H,7-10,12,14-19,32H2,1-6H3,(H,33,36)(H,34,37)(H,35,38)
InChIKeyWEURBXXFZFWRDT-UHFFFAOYSA-N
XLogP3.30
TPSA166.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 53.30
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The IUPAC name of [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate (CID 123890972) is [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate.
What is the SMILES notation for [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The canonical SMILES for [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate is COC1C(OC(=O)NC(COC(=O)NCCCCCCNC(=O)CN)C(C)C)=CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
The InChIKey is WEURBXXFZFWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O8/c1-20(2)11-12-24-30(5,43-24)27-26(39-6)23(13-14-31(27)19-41-31)42-29(38)35-22(21(3)4)18-40-28(37)34-16-10-8-7-9-15-33-25(36)17-32/h11,13,21-22,24,26-27H,7-10,12,14-19,32H2,1-6H3,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate?
[2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate has a molecular weight of 608.78 g/mol, XLogP of 3.30, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-en-6-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate is sourced from PubChem (CID 123890972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).