5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C50H53N7O16S3 — CID 139334850

IUPAC5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CN(CCN(CNC(=O)CCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C50H53N7O16S3/c58-34-12-19-39-42(25-34)73-43-26-35(59)13-20-40(43)48(39)38-18-11-33(24-41(38)49(65)66)55-50(74)51-21-5-3-1-2-4-6-44(60)52-30-57(28-46(62)54-32-9-16-37(17-10-32)76(70,71)72)23-22-56(29-47(63)64)27-45(61)53-31-7-14-36(15-8-31)75(67,68)69/h7-20,24-26,58H,1-6,21-23,27-30H2,(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H2,51,55,74)(H,67,68,69)(H,70,71,72)
InChIKeyHSKRNCIJHKLSMX-UHFFFAOYSA-N
MW1104.21 g/mol
LogP5.13
Rot. Bonds26

About 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 139334850) has the molecular formula C50H53N7O16S3 and a molecular weight of 1104.21 g/mol. Its IUPAC name is 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID139334850
Molecular FormulaC50H53N7O16S3
Molecular Weight1104.21 g/mol
Exact Mass1103.27
IUPAC Name5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CN(CCN(CNC(=O)CCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C50H53N7O16S3/c58-34-12-19-39-42(25-34)73-43-26-35(59)13-20-40(43)48(39)38-18-11-33(24-41(38)49(65)66)55-50(74)51-21-5-3-1-2-4-6-44(60)52-30-57(28-46(62)54-32-9-16-37(17-10-32)76(70,71)72)23-22-56(29-47(63)64)27-45(61)53-31-7-14-36(15-8-31)75(67,68)69/h7-20,24-26,58H,1-6,21-23,27-30H2,(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H2,51,55,74)(H,67,68,69)(H,70,71,72)
InChIKeyHSKRNCIJHKLSMX-UHFFFAOYSA-N
XLogP5.13
TPSA351.62 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.21
LogP ≤ 55.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24755965
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]carbamothioylamino]benzoic acid
CID 11216333
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-phenylbutan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 155454091
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 139334850) is 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)CN(CCN(CNC(=O)CCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1)CC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is HSKRNCIJHKLSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N7O16S3/c58-34-12-19-39-42(25-34)73-43-26-35(59)13-20-40(43)48(39)38-18-11-33(24-41(38)49(65)66)55-50(74)51-21-5-3-1-2-4-6-44(60)52-30-57(28-46(62)54-32-9-16-37(17-10-32)76(70,71)72)23-22-56(29-47(63)64)27-45(61)53-31-7-14-36(15-8-31)75(67,68)69/h7-20,24-26,58H,1-6,21-23,27-30H2,(H,52,60)(H,53,61)(H,54,62)(H,63,64)(H,65,66)(H2,51,55,74)(H,67,68,69)(H,70,71,72).
What are the key properties of 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1104.21 g/mol, XLogP of 5.13, 26 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]methylamino]-8-oxooctyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 139334850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).