methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate

C21H29N3O6 — CID 134519951

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-15-8-6-5-7-9-17(25)22-16-12-13(19(27)29-4)10-11-14(16)23-18(15)26/h10-12,15H,5-9H2,1-4H3,(H,22,25)(H,23,26)(H,24,28)
InChIKeyQTABIKFNPVNFFB-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.21
Rot. Bonds2

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (PubChem CID 134519951) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
PubChem CID134519951
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-15-8-6-5-7-9-17(25)22-16-12-13(19(27)29-4)10-11-14(16)23-18(15)26/h10-12,15H,5-9H2,1-4H3,(H,22,25)(H,23,26)(H,24,28)
InChIKeyQTABIKFNPVNFFB-UHFFFAOYSA-N
XLogP3.21
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate (CID 134519951) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
The InChIKey is QTABIKFNPVNFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)24-15-8-6-5-7-9-17(25)22-16-12-13(19(27)29-4)10-11-14(16)23-18(15)26/h10-12,15H,5-9H2,1-4H3,(H,22,25)(H,23,26)(H,24,28).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,10-dioxo-2,11-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate is sourced from PubChem (CID 134519951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).