6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate

C34H33N5O16S3-2 — CID 59347941

IUPAC6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-11,17,36,38H,1-5,12-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/p-2/b36-24+
InChIKeyFKLSXMJDILMRKC-XBQJKBNESA-L
MW863.86 g/mol
LogP0.98
Rot. Bonds17

About 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate

6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate (PubChem CID 59347941) has the molecular formula C34H33N5O16S3-2 and a molecular weight of 863.86 g/mol. Its IUPAC name is 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate.

Molecular Properties

Compound Name6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
PubChem CID59347941
Molecular FormulaC34H33N5O16S3-2
Molecular Weight863.86 g/mol
Exact Mass863.11
IUPAC Name6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
InChIInChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-11,17,36,38H,1-5,12-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/p-2/b36-24+
InChIKeyFKLSXMJDILMRKC-XBQJKBNESA-L
XLogP0.98
TPSA353.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.86
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
CID 146622205
6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
(2,5-dioxopyrrolidin-1-yl) 6-[[6-amino-9-(2-formylphenyl)-3-iminoxanthen-4-yl]sulfonylamino]hexanoate
CID 89041567
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
CID 101053917
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847875
6-amino-9-(2-carboxyphenyl)-5-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfonatopropyl)sulfamoyl]-3-iminoxanthene-4-sulfonate
CID 59435229
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
dilithium;3-amino-9-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6-iminoxanthene-4,5-disulfonate
CID 135564337
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfonatoxanthen-9-yl]benzoate
CID 59435251

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate?
The IUPAC name of 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate (CID 59347941) is 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate.
What is the SMILES notation for 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate?
The canonical SMILES for 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)NCCCS(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-].
What is the InChIKey of 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate?
The InChIKey is FKLSXMJDILMRKC-XBQJKBNESA-L. The full InChI is InChI=1S/C34H35N5O16S3/c35-23-10-8-20-28(21-9-11-24(36)32(58(51,52)53)30(21)54-29(20)31(23)57(49,50)38-15-4-16-56(46,47)48)19-7-6-18(17-22(19)34(44)45)33(43)37-14-3-1-2-5-27(42)55-39-25(40)12-13-26(39)41/h6-11,17,36,38H,1-5,12-16,35H2,(H,37,43)(H,44,45)(H,46,47,48)(H,51,52,53)/p-2/b36-24+.
What are the key properties of 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate?
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate has a molecular weight of 863.86 g/mol, XLogP of 0.98, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate is sourced from PubChem (CID 59347941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).