4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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

C29H33N9O6 — CID 162676711

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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)OCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H33N9O6/c1-29(2,3)44-28(41)30-13-5-6-14-43-22(39)16-18-9-11-19(12-10-18)31-27(40)34-26-33-23-20(17-37(4)35-23)25-32-24(36-38(25)26)21-8-7-15-42-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,41)(H2,31,33,34,35,40)
InChIKeyHLGJNEFOSUCSDA-UHFFFAOYSA-N
MW603.64 g/mol
LogP4.31
Rot. Bonds10

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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

4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 162676711) has the molecular formula C29H33N9O6 and a molecular weight of 603.64 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 CID162676711
Molecular FormulaC29H33N9O6
Molecular Weight603.64 g/mol
Exact Mass603.26
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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)OCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C29H33N9O6/c1-29(2,3)44-28(41)30-13-5-6-14-43-22(39)16-18-9-11-19(12-10-18)31-27(40)34-26-33-23-20(17-37(4)35-23)25-32-24(36-38(25)26)21-8-7-15-42-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,41)(H2,31,33,34,35,40)
InChIKeyHLGJNEFOSUCSDA-UHFFFAOYSA-N
XLogP4.31
TPSA179.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 162676711) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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)OCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 HLGJNEFOSUCSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O6/c1-29(2,3)44-28(41)30-13-5-6-14-43-22(39)16-18-9-11-19(12-10-18)31-27(40)34-26-33-23-20(17-37(4)35-23)25-32-24(36-38(25)26)21-8-7-15-42-21/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H,30,41)(H2,31,33,34,35,40).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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?
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 603.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 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 162676711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).