tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate

C31H37N9O7 — CID 134132496

IUPACtert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43)
InChIKeyFBANBNAFWMJAME-UHFFFAOYSA-N
MW647.69 g/mol
LogP4.03
Rot. Bonds14

About tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate

tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate (PubChem CID 134132496) has the molecular formula C31H37N9O7 and a molecular weight of 647.69 g/mol. Its IUPAC name is tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate
PubChem CID134132496
Molecular FormulaC31H37N9O7
Molecular Weight647.69 g/mol
Exact Mass647.28
IUPAC Nametert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate
SMILESCn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43)
InChIKeyFBANBNAFWMJAME-UHFFFAOYSA-N
XLogP4.03
TPSA189.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate (CID 134132496) is tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate is Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCOOCCCCC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate?
The InChIKey is FBANBNAFWMJAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O7/c1-31(2,3)47-25(42)9-5-6-16-45-46-17-14-32-24(41)18-20-10-12-21(13-11-20)33-30(43)36-29-35-26-22(19-39(4)37-26)28-34-27(38-40(28)29)23-8-7-15-44-23/h7-8,10-13,15,19H,5-6,9,14,16-18H2,1-4H3,(H,32,41)(H2,33,35,36,37,43).
What are the key properties of tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate?
tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate has a molecular weight of 647.69 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[[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]acetyl]amino]ethylperoxy]pentanoate is sourced from PubChem (CID 134132496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).