methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate

C23H34N4O8 — CID 6709756

IUPACmethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate
SMILESCOC(=O)c1nc2oc1CCC=CCNC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)NC2C(C)C
InChIInChI=1S/C23H34N4O8/c1-13(2)16-19-27-17(20(29)32-6)15(34-19)10-8-7-9-11-24-21(30)33-12-14(18(28)26-16)25-22(31)35-23(3,4)5/h7,9,13-14,16H,8,10-12H2,1-6H3,(H,24,30)(H,25,31)(H,26,28)
InChIKeyRRYAGJUXDGEIQK-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.40
Rot. Bonds3

About methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate (PubChem CID 6709756) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate
PubChem CID6709756
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate
SMILESCOC(=O)c1nc2oc1CCC=CCNC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)NC2C(C)C
InChIInChI=1S/C23H34N4O8/c1-13(2)16-19-27-17(20(29)32-6)15(34-19)10-8-7-9-11-24-21(30)33-12-14(18(28)26-16)25-22(31)35-23(3,4)5/h7,9,13-14,16H,8,10-12H2,1-6H3,(H,24,30)(H,25,31)(H,26,28)
InChIKeyRRYAGJUXDGEIQK-UHFFFAOYSA-N
XLogP2.40
TPSA158.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate?
The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate (CID 6709756) is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate.
What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate?
The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate is COC(=O)c1nc2oc1CCC=CCNC(=O)OCC(NC(=O)OC(C)(C)C)C(=O)NC2C(C)C.
What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate?
The InChIKey is RRYAGJUXDGEIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c1-13(2)16-19-27-17(20(29)32-6)15(34-19)10-8-7-9-11-24-21(30)33-12-14(18(28)26-16)25-22(31)35-23(3,4)5/h7,9,13-14,16H,8,10-12H2,1-6H3,(H,24,30)(H,25,31)(H,26,28).
What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate?
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,8-dioxo-2-propan-2-yl-7,18-dioxa-3,9,17-triazabicyclo[13.2.1]octadeca-1(17),11,15-triene-16-carboxylate is sourced from PubChem (CID 6709756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).