9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate

C38H32N9O8S- — CID 123131619

IUPAC9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate
SMILESCn1cc2c(nc(NCCOOCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C38H33N9O8S/c1-46-20-28-33(44-46)43-37(47-35(28)42-34(45-47)29-5-4-14-52-29)39-13-16-54-53-15-3-2-12-40-38(56)41-21-6-9-24(27(17-21)36(50)51)32-25-10-7-22(48)18-30(25)55-31-19-23(49)8-11-26(31)32/h4-11,14,17-20,48H,2-3,12-13,15-16H2,1H3,(H,50,51)(H,39,43,44)(H2,40,41,56)/p-1
InChIKeyBDNJBXHTEAPNTP-UHFFFAOYSA-M
MW774.80 g/mol
LogP5.05
Rot. Bonds14

About 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate

9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate (PubChem CID 123131619) has the molecular formula C38H32N9O8S- and a molecular weight of 774.80 g/mol. Its IUPAC name is 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate
PubChem CID123131619
Molecular FormulaC38H32N9O8S-
Molecular Weight774.80 g/mol
Exact Mass774.21
IUPAC Name9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate
SMILESCn1cc2c(nc(NCCOOCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C38H33N9O8S/c1-46-20-28-33(44-46)43-37(47-35(28)42-34(45-47)29-5-4-14-52-29)39-13-16-54-53-15-3-2-12-40-38(56)41-21-6-9-24(27(17-21)36(50)51)32-25-10-7-22(48)18-30(25)55-31-19-23(49)8-11-26(31)32/h4-11,14,17-20,48H,2-3,12-13,15-16H2,1H3,(H,50,51)(H,39,43,44)(H2,40,41,56)/p-1
InChIKeyBDNJBXHTEAPNTP-UHFFFAOYSA-M
XLogP5.05
TPSA219.16 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate with MolForge

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Related Compounds

5-[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]amino]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 123131616
5-[3-[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]oxypropylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162644945
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
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
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
tert-butyl N-[4-[[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]butyl]carbamate
CID 140612770
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
5-[[5-[(3,4-dihydroxybenzoyl)amino]-6-methoxy-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59903599

Frequently Asked Questions

What is the IUPAC name of 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate?
The IUPAC name of 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate (CID 123131619) is 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate?
The canonical SMILES for 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate is Cn1cc2c(nc(NCCOOCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc([O-])ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate?
The InChIKey is BDNJBXHTEAPNTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H33N9O8S/c1-46-20-28-33(44-46)43-37(47-35(28)42-34(45-47)29-5-4-14-52-29)39-13-16-54-53-15-3-2-12-40-38(56)41-21-6-9-24(27(17-21)36(50)51)32-25-10-7-22(48)18-30(25)55-31-19-23(49)8-11-26(31)32/h4-11,14,17-20,48H,2-3,12-13,15-16H2,1H3,(H,50,51)(H,39,43,44)(H2,40,41,56)/p-1.
What are the key properties of 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate?
9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate has a molecular weight of 774.80 g/mol, XLogP of 5.05, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-carboxy-4-[4-[2-[[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]amino]ethylperoxy]butylcarbamothioylamino]phenyl]-6-oxoxanthen-3-olate is sourced from PubChem (CID 123131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).