5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)

C56H67N13O13S2 — CID 70680953

IUPAC5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C44H37N11O13S2.2C6H15N/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40;2*1-4-7(5-2)6-3/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65);2*4-6H2,1-3H3/b45-30+;;
InChIKeyPWTOTAUVEIEQAR-HFLJHTJDSA-N
MW1194.36 g/mol
LogP6.34
Rot. Bonds22

About 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)

5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) (PubChem CID 70680953) has the molecular formula C56H67N13O13S2 and a molecular weight of 1194.36 g/mol. Its IUPAC name is 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)
PubChem CID70680953
Molecular FormulaC56H67N13O13S2
Molecular Weight1194.36 g/mol
Exact Mass1193.44
IUPAC Name5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C44H37N11O13S2.2C6H15N/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40;2*1-4-7(5-2)6-3/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65);2*4-6H2,1-3H3/b45-30+;;
InChIKeyPWTOTAUVEIEQAR-HFLJHTJDSA-N
XLogP6.34
TPSA383.02 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001194.36
LogP ≤ 56.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)?
The IUPAC name of 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) (CID 70680953) is 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine).
What is the SMILES notation for 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)?
The canonical SMILES for 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)?
The InChIKey is PWTOTAUVEIEQAR-HFLJHTJDSA-N. The full InChI is InChI=1S/C44H37N11O13S2.2C6H15N/c45-30-13-11-26-34(27-12-14-31(46)38(70(63,64)65)36(27)68-35(26)37(30)69(60,61)62)25-10-7-23(19-28(25)43(58)59)42(57)49-16-15-48-33(56)21-67-24-8-5-22(6-9-24)3-1-17-54-40-29(20-50-54)41-51-39(32-4-2-18-66-32)53-55(41)44(47)52-40;2*1-4-7(5-2)6-3/h2,4-14,18-20,45H,1,3,15-17,21,46H2,(H2,47,52)(H,48,56)(H,49,57)(H,58,59)(H,60,61,62)(H,63,64,65);2*4-6H2,1-3H3/b45-30+;;.
What are the key properties of 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine)?
5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) has a molecular weight of 1194.36 g/mol, XLogP of 6.34, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 70680953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).