2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C79H89ClFN12O17S+ — CID 155335813

IUPAC2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCN(C)C(=O)/C=C\C=O)C(C)C)cc6CN(C)C(=O)CN(CC(=O)O)CC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C79H88ClFN12O17S/c1-49(2)73(88-64(95)27-36-107-37-31-89(4)66(97)17-12-35-94)76(103)83-41-65(96)86-56-23-20-53(54(39-56)42-90(5)67(98)43-92(44-68(99)100)45-69(101)102)46-93(6)33-29-91(30-34-93)32-38-108-62-25-24-58(50(3)72(62)80)70-71-77(84-48-85-78(71)111-74(70)51-18-21-55(81)22-19-51)110-63(79(104)105)40-52-13-8-10-15-60(52)109-47-57-26-28-82-75(87-57)59-14-9-11-16-61(59)106-7/h8-26,28,35,39,48-49,63,73H,27,29-34,36-38,40-47H2,1-7H3,(H5-,83,86,88,95,96,99,100,101,102,103,104,105)/p+1/b17-12-
InChIKeyYTLKOEKOORWJQA-ATVHPVEESA-O
MW1565.17 g/mol
LogP7.83
Rot. Bonds40

About 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155335813) has the molecular formula C79H89ClFN12O17S+ and a molecular weight of 1565.17 g/mol. Its IUPAC name is 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID155335813
Molecular FormulaC79H89ClFN12O17S+
Molecular Weight1565.17 g/mol
Exact Mass1563.59
IUPAC Name2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCN(C)C(=O)/C=C\C=O)C(C)C)cc6CN(C)C(=O)CN(CC(=O)O)CC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C79H88ClFN12O17S/c1-49(2)73(88-64(95)27-36-107-37-31-89(4)66(97)17-12-35-94)76(103)83-41-65(96)86-56-23-20-53(54(39-56)42-90(5)67(98)43-92(44-68(99)100)45-69(101)102)46-93(6)33-29-91(30-34-93)32-38-108-62-25-24-58(50(3)72(62)80)70-71-77(84-48-85-78(71)111-74(70)51-18-21-55(81)22-19-51)110-63(79(104)105)40-52-13-8-10-15-60(52)109-47-57-26-28-82-75(87-57)59-14-9-11-16-61(59)106-7/h8-26,28,35,39,48-49,63,73H,27,29-34,36-38,40-47H2,1-7H3,(H5-,83,86,88,95,96,99,100,101,102,103,104,105)/p+1/b17-12-
InChIKeyYTLKOEKOORWJQA-ATVHPVEESA-O
XLogP7.83
TPSA361.08 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.17
LogP ≤ 57.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155335813) is 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCN(C)C(=O)/C=C\C=O)C(C)C)cc6CN(C)C(=O)CN(CC(=O)O)CC(=O)O)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is YTLKOEKOORWJQA-ATVHPVEESA-O. The full InChI is InChI=1S/C79H88ClFN12O17S/c1-49(2)73(88-64(95)27-36-107-37-31-89(4)66(97)17-12-35-94)76(103)83-41-65(96)86-56-23-20-53(54(39-56)42-90(5)67(98)43-92(44-68(99)100)45-69(101)102)46-93(6)33-29-91(30-34-93)32-38-108-62-25-24-58(50(3)72(62)80)70-71-77(84-48-85-78(71)111-74(70)51-18-21-55(81)22-19-51)110-63(79(104)105)40-52-13-8-10-15-60(52)109-47-57-26-28-82-75(87-57)59-14-9-11-16-61(59)106-7/h8-26,28,35,39,48-49,63,73H,27,29-34,36-38,40-47H2,1-7H3,(H5-,83,86,88,95,96,99,100,101,102,103,104,105)/p+1/b17-12-.
What are the key properties of 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1565.17 g/mol, XLogP of 7.83, 40 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[2-[4-[[2-[[[2-[bis(carboxymethyl)amino]acetyl]-methylamino]methyl]-4-[[2-[[3-methyl-2-[3-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethoxy]propanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155335813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).