3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

C28H31N9O6 — CID 162666960

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C28H31N9O6/c1-28(2,3)43-27(40)29-12-6-14-42-21(38)15-17-8-10-18(11-9-17)30-26(39)33-25-32-22-19(16-36(4)34-22)24-31-23(35-37(24)25)20-7-5-13-41-20/h5,7-11,13,16H,6,12,14-15H2,1-4H3,(H,29,40)(H2,30,32,33,34,39)
InChIKeyFYIZJTPWTGJUMN-UHFFFAOYSA-N
MW589.61 g/mol
LogP3.92
Rot. Bonds9

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (PubChem CID 162666960) has the molecular formula C28H31N9O6 and a molecular weight of 589.61 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
PubChem CID162666960
Molecular FormulaC28H31N9O6
Molecular Weight589.61 g/mol
Exact Mass589.24
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C28H31N9O6/c1-28(2,3)43-27(40)29-12-6-14-42-21(38)15-17-8-10-18(11-9-17)30-26(39)33-25-32-22-19(16-36(4)34-22)24-31-23(35-37(24)25)20-7-5-13-41-20/h5,7-11,13,16H,6,12,14-15H2,1-4H3,(H,29,40)(H2,30,32,33,34,39)
InChIKeyFYIZJTPWTGJUMN-UHFFFAOYSA-N
XLogP3.92
TPSA179.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (CID 162666960) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The InChIKey is FYIZJTPWTGJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O6/c1-28(2,3)43-27(40)29-12-6-14-42-21(38)15-17-8-10-18(11-9-17)30-26(39)33-25-32-22-19(16-36(4)34-22)24-31-23(35-37(24)25)20-7-5-13-41-20/h5,7-11,13,16H,6,12,14-15H2,1-4H3,(H,29,40)(H2,30,32,33,34,39).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate has a molecular weight of 589.61 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 162666960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).