(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide

C49H47ClFIN6O10S2 — CID 170597049

IUPAC(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc4c5ccc(F)c(O)c5c5c(Cl)c(OCCN6CC[NH+](CCCS(=O)(=O)OC)CC6)ccc5c4c23)C(=O)O)n1.[I-]
InChIInChI=1S/C49H46ClFN6O10S2.HI/c1-63-36-11-6-4-9-31(36)46-52-17-16-30(55-46)27-66-35-10-5-3-8-29(35)26-38(49(59)60)67-47-42-41-32-13-15-37(65-24-23-57-21-19-56(20-22-57)18-7-25-69(61,62)64-2)43(50)39(32)40-33(12-14-34(51)44(40)58)45(41)68-48(42)54-28-53-47;/h3-6,8-17,28,38,58H,7,18-27H2,1-2H3,(H,59,60);1H/t38-;/m1./s1
InChIKeyRFCJPZWADNILAI-XVYLPRMCSA-N
MW1125.44 g/mol
LogP3.72
Rot. Bonds19

About (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide

(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide (PubChem CID 170597049) has the molecular formula C49H47ClFIN6O10S2 and a molecular weight of 1125.44 g/mol. Its IUPAC name is (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide.

Molecular Properties

Compound Name(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide
PubChem CID170597049
Molecular FormulaC49H47ClFIN6O10S2
Molecular Weight1125.44 g/mol
Exact Mass1124.15
IUPAC Name(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc4c5ccc(F)c(O)c5c5c(Cl)c(OCCN6CC[NH+](CCCS(=O)(=O)OC)CC6)ccc5c4c23)C(=O)O)n1.[I-]
InChIInChI=1S/C49H46ClFN6O10S2.HI/c1-63-36-11-6-4-9-31(36)46-52-17-16-30(55-46)27-66-35-10-5-3-8-29(35)26-38(49(59)60)67-47-42-41-32-13-15-37(65-24-23-57-21-19-56(20-22-57)18-7-25-69(61,62)64-2)43(50)39(32)40-33(12-14-34(51)44(40)58)45(41)68-48(42)54-28-53-47;/h3-6,8-17,28,38,58H,7,18-27H2,1-2H3,(H,59,60);1H/t38-;/m1./s1
InChIKeyRFCJPZWADNILAI-XVYLPRMCSA-N
XLogP3.72
TPSA197.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide with MolForge

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Related Compounds

(2R)-2-[[9-chloro-5-fluoro-10-[2-(4-methylpiperazin-1-yl)ethoxy]-6-(2,2,2-trifluoroethoxy)-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324743
2-[5-[3-chloro-2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 138706386
(2R)-2-[5-[3-chloro-2-cyano-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157336
2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324747
3-[4-[2-[2-chloro-4-[6-(4-fluoro-3-hydroxyphenyl)-4-[1-methoxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]propane-1-sulfonic acid
CID 155320117
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methylphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162653128
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-3-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162665022
2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 172652822
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyethyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162676858
(2R)-2-[5-(3-chloro-2-cyano-4-hydroxyphenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157197
2-[6-(3-amino-4,5-difluorophenyl)-5-[(2Z,4Z,6Z)-7-chloro-6-[2-(4-methylpiperazin-1-yl)ethoxy]octa-2,4,6-trien-3-yl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 170596934
2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-hydroxysulfanyloxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 155324906

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide?
The IUPAC name of (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide (CID 170597049) is (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide.
What is the SMILES notation for (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide?
The canonical SMILES for (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc4c5ccc(F)c(O)c5c5c(Cl)c(OCCN6CC[NH+](CCCS(=O)(=O)OC)CC6)ccc5c4c23)C(=O)O)n1.[I-].
What is the InChIKey of (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide?
The InChIKey is RFCJPZWADNILAI-XVYLPRMCSA-N. The full InChI is InChI=1S/C49H46ClFN6O10S2.HI/c1-63-36-11-6-4-9-31(36)46-52-17-16-30(55-46)27-66-35-10-5-3-8-29(35)26-38(49(59)60)67-47-42-41-32-13-15-37(65-24-23-57-21-19-56(20-22-57)18-7-25-69(61,62)64-2)43(50)39(32)40-33(12-14-34(51)44(40)58)45(41)68-48(42)54-28-53-47;/h3-6,8-17,28,38,58H,7,18-27H2,1-2H3,(H,59,60);1H/t38-;/m1./s1.
What are the key properties of (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide?
(2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide has a molecular weight of 1125.44 g/mol, XLogP of 3.72, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-chloro-5-fluoro-6-hydroxy-10-[2-[4-(3-methoxysulfonylpropyl)piperazin-4-ium-1-yl]ethoxy]-21-thia-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-16-yl]oxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid iodide is sourced from PubChem (CID 170597049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).