(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

C61H68N9O11S2+ — CID 136644734

IUPAC(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(C[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C61H67N9O11S2/c1-60(2)46-16-5-7-18-49(46)69(32-9-11-34-82(75,76)77)51(60)30-24-40-14-13-15-41(25-31-52-61(3,4)47-17-6-8-19-50(47)70(52)33-10-12-35-83(78,79)80)54(40)81-45-28-20-39(21-29-45)36-48(58(73)74)66-56(71)42-22-26-43(27-23-42)63-37-44-38-64-55-53(65-44)57(72)68-59(62)67-55/h5-8,16-31,38,48H,9-15,32-37H2,1-4H3,(H7-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80)/p+1/t48-/m1/s1
InChIKeyNUVAJPGEDMWANE-QSCHNALKSA-O
MW1167.40 g/mol
LogP8.73
Rot. Bonds23

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (PubChem CID 136644734) has the molecular formula C61H68N9O11S2+ and a molecular weight of 1167.40 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
PubChem CID136644734
Molecular FormulaC61H68N9O11S2+
Molecular Weight1167.40 g/mol
Exact Mass1166.45
IUPAC Name(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(C[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
InChIInChI=1S/C61H67N9O11S2/c1-60(2)46-16-5-7-18-49(46)69(32-9-11-34-82(75,76)77)51(60)30-24-40-14-13-15-41(25-31-52-61(3,4)47-17-6-8-19-50(47)70(52)33-10-12-35-83(78,79)80)54(40)81-45-28-20-39(21-29-45)36-48(58(73)74)66-56(71)42-22-26-43(27-23-42)63-37-44-38-64-55-53(65-44)57(72)68-59(62)67-55/h5-8,16-31,38,48H,9-15,32-37H2,1-4H3,(H7-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80)/p+1/t48-/m1/s1
InChIKeyNUVAJPGEDMWANE-QSCHNALKSA-O
XLogP8.73
TPSA300.20 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001167.40
LogP ≤ 58.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid 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

4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 159891619
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
CID 159274349
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 140653330
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
CID 171904553
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 160980197
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]octanoic acid
CID 157188299
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;4-[2-[2-[5-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]ethyl]phenoxy]-6-[2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid;tetrakis(sulfur trioxide)
CID 163771432
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-2-[(E)-2-[1,1,6-trimethyl-3-(4-sulfobutyl)inden-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]butanoic acid
CID 161147425
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)
CID 162152770
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
CID 161237438
(2S)-2-[[5-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 177372575
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxy(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid
CID 136644629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?
The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid (CID 136644734) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21.
What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?
The InChIKey is NUVAJPGEDMWANE-QSCHNALKSA-O. The full InChI is InChI=1S/C61H67N9O11S2/c1-60(2)46-16-5-7-18-49(46)69(32-9-11-34-82(75,76)77)51(60)30-24-40-14-13-15-41(25-31-52-61(3,4)47-17-6-8-19-50(47)70(52)33-10-12-35-83(78,79)80)54(40)81-45-28-20-39(21-29-45)36-48(58(73)74)66-56(71)42-22-26-43(27-23-42)63-37-44-38-64-55-53(65-44)57(72)68-59(62)67-55/h5-8,16-31,38,48H,9-15,32-37H2,1-4H3,(H7-,62,63,64,66,67,68,71,72,73,74,75,76,77,78,79,80)/p+1/t48-/m1/s1.
What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid?
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid has a molecular weight of 1167.40 g/mol, XLogP of 8.73, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 136644734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).