3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid

C60H47Cl2N5O12 — CID 158871058

IUPAC3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCC#CCOCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(-c6c7cc/c(=N/C)cc-7oc7cc(N(C)C)ccc67)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c1
InChIInChI=1S/C60H47Cl2N5O12/c1-5-6-22-77-23-21-64-57(71)33-11-15-37(59(73)74)42(24-33)50-38-18-14-36(68)27-49(38)79-55-41(50)19-20-46(69)44(55)30-66-56(70)32-9-7-31(8-10-32)29-65-58(72)43-28-45(61)52(53(54(43)62)60(75)76)51-39-16-12-34(63-2)25-47(39)78-48-26-35(67(3)4)13-17-40(48)51/h7-20,24-28,69H,21-23,29-30H2,1-4H3,(H,64,71)(H,65,72)(H,66,70)(H,73,74)(H,75,76)/b63-34-
InChIKeyUIWPRYFYLJQDLE-OSJBLHDMSA-N
MW1100.96 g/mol
LogP9.72
Rot. Bonds16

About 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid

3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid (PubChem CID 158871058) has the molecular formula C60H47Cl2N5O12 and a molecular weight of 1100.96 g/mol. Its IUPAC name is 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
PubChem CID158871058
Molecular FormulaC60H47Cl2N5O12
Molecular Weight1100.96 g/mol
Exact Mass1099.26
IUPAC Name3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
SMILESCC#CCOCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(-c6c7cc/c(=N/C)cc-7oc7cc(N(C)C)ccc67)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c1
InChIInChI=1S/C60H47Cl2N5O12/c1-5-6-22-77-23-21-64-57(71)33-11-15-37(59(73)74)42(24-33)50-38-18-14-36(68)27-49(38)79-55-41(50)19-20-46(69)44(55)30-66-56(70)32-9-7-31(8-10-32)29-65-58(72)43-28-45(61)52(53(54(43)62)60(75)76)51-39-16-12-34(63-2)25-47(39)78-48-26-35(67(3)4)13-17-40(48)51/h7-20,24-28,69H,21-23,29-30H2,1-4H3,(H,64,71)(H,65,72)(H,66,70)(H,73,74)(H,75,76)/b63-34-
InChIKeyUIWPRYFYLJQDLE-OSJBLHDMSA-N
XLogP9.72
TPSA250.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001100.96
LogP ≤ 59.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid with MolForge

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Related Compounds

[9-[2-carboxy-3,6-dichloro-4-[[(2E,4E)-6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylamino]-6-oxohexa-2,4-dienyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25083972
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
CID 90770527
[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25078204
3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 25088551
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 89232365
[[(2S,5R)-5-[5-[4-[2-[[4-[3-[3-[4-[[[4-(aminomethyl)benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-carboxyphenyl]-3-oxopropyl]benzoyl]amino]ethoxy]but-2-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroperoxy-phospho-(trioxidanyl)-λ5-phosphanyl]-oxido-oxophosphanium;[9-[2-carboxy-5-[[4-[[9-[2-carboxy-5-[3-[4-[2-[4-[1-[(2R,5S)-5-[[hydroperoxy-diphospho-(trioxidanyl)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-ynoxy]ethylcarbamoyl]phenyl]propanoyl]phenyl]-3-hydroxy-6-methylidenexanthen-4-yl]methylcarbamoyl]phenyl]methylamino]-3,6-dichlorophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;molecular hydrogen
CID 159387595
4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane
CID 158292180
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The IUPAC name of 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid (CID 158871058) is 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The canonical SMILES for 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid is CC#CCOCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(-c6c7cc/c(=N/C)cc-7oc7cc(N(C)C)ccc67)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c1.
What is the InChIKey of 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
The InChIKey is UIWPRYFYLJQDLE-OSJBLHDMSA-N. The full InChI is InChI=1S/C60H47Cl2N5O12/c1-5-6-22-77-23-21-64-57(71)33-11-15-37(59(73)74)42(24-33)50-38-18-14-36(68)27-49(38)79-55-41(50)19-20-46(69)44(55)30-66-56(70)32-9-7-31(8-10-32)29-65-58(72)43-28-45(61)52(53(54(43)62)60(75)76)51-39-16-12-34(63-2)25-47(39)78-48-26-35(67(3)4)13-17-40(48)51/h7-20,24-28,69H,21-23,29-30H2,1-4H3,(H,64,71)(H,65,72)(H,66,70)(H,73,74)(H,75,76)/b63-34-.
What are the key properties of 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid?
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid has a molecular weight of 1100.96 g/mol, XLogP of 9.72, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 158871058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).