5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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

C30H35N9O6 — CID 162650651

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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)OCCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C30H35N9O6/c1-30(2,3)45-29(42)31-14-6-5-7-15-44-23(40)17-19-10-12-20(13-11-19)32-28(41)35-27-34-24-21(18-38(4)36-24)26-33-25(37-39(26)27)22-9-8-16-43-22/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,31,42)(H2,32,34,35,36,41)
InChIKeyXMDPZUSARWMGBX-UHFFFAOYSA-N
MW617.67 g/mol
LogP4.70
Rot. Bonds11

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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

5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 162650651) has the molecular formula C30H35N9O6 and a molecular weight of 617.67 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 Name5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 CID162650651
Molecular FormulaC30H35N9O6
Molecular Weight617.67 g/mol
Exact Mass617.27
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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)OCCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C30H35N9O6/c1-30(2,3)45-29(42)31-14-6-5-7-15-44-23(40)17-19-10-12-20(13-11-19)32-28(41)35-27-34-24-21(18-38(4)36-24)26-33-25(37-39(26)27)22-9-8-16-43-22/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,31,42)(H2,32,34,35,36,41)
InChIKeyXMDPZUSARWMGBX-UHFFFAOYSA-N
XLogP4.70
TPSA179.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 162650651) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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)OCCCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 XMDPZUSARWMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O6/c1-30(2,3)45-29(42)31-14-6-5-7-15-44-23(40)17-19-10-12-20(13-11-19)32-28(41)35-27-34-24-21(18-38(4)36-24)26-33-25(37-39(26)27)22-9-8-16-43-22/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,31,42)(H2,32,34,35,36,41).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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?
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 617.67 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 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 162650651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).