2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid

C60H58Cl5FN4O10 — CID 162522790

IUPAC2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid
SMILESCNC(=O)CNc1cc(Cl)c(Cc2ccc(O)c(C(C)Oc3ccc(Cc4c(Cl)cc(CC(=O)O)cc4Cl)cc3C(=O)N3CCC(Oc4ccc(Cc5c(Cl)cc(CC(=O)O)cc5Cl)cc4CN4CCCCC4=O)C3)c2)c(C)c1F
InChIInChI=1S/C60H58Cl5FN4O10/c1-32-41(50(65)28-51(59(32)66)68-29-55(72)67-3)17-35-7-10-52(71)42(18-35)33(2)79-54-12-9-36(20-44-48(63)24-38(25-49(44)64)27-58(76)77)21-45(54)60(78)70-15-13-40(31-70)80-53-11-8-34(16-39(53)30-69-14-5-4-6-56(69)73)19-43-46(61)22-37(23-47(43)62)26-57(74)75/h7-12,16,18,21-25,28,33,40,68,71H,4-6,13-15,17,19-20,26-27,29-31H2,1-3H3,(H,67,72)(H,74,75)(H,76,77)
InChIKeyFGEWQJAIPWUQMV-UHFFFAOYSA-N
MW1191.40 g/mol
LogP12.24
Rot. Bonds21

About 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid

2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid (PubChem CID 162522790) has the molecular formula C60H58Cl5FN4O10 and a molecular weight of 1191.40 g/mol. Its IUPAC name is 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid
PubChem CID162522790
Molecular FormulaC60H58Cl5FN4O10
Molecular Weight1191.40 g/mol
Exact Mass1188.26
IUPAC Name2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid
SMILESCNC(=O)CNc1cc(Cl)c(Cc2ccc(O)c(C(C)Oc3ccc(Cc4c(Cl)cc(CC(=O)O)cc4Cl)cc3C(=O)N3CCC(Oc4ccc(Cc5c(Cl)cc(CC(=O)O)cc5Cl)cc4CN4CCCCC4=O)C3)c2)c(C)c1F
InChIInChI=1S/C60H58Cl5FN4O10/c1-32-41(50(65)28-51(59(32)66)68-29-55(72)67-3)17-35-7-10-52(71)42(18-35)33(2)79-54-12-9-36(20-44-48(63)24-38(25-49(44)64)27-58(76)77)21-45(54)60(78)70-15-13-40(31-70)80-53-11-8-34(16-39(53)30-69-14-5-4-6-56(69)73)19-43-46(61)22-37(23-47(43)62)26-57(74)75/h7-12,16,18,21-25,28,33,40,68,71H,4-6,13-15,17,19-20,26-27,29-31H2,1-3H3,(H,67,72)(H,74,75)(H,76,77)
InChIKeyFGEWQJAIPWUQMV-UHFFFAOYSA-N
XLogP12.24
TPSA195.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.40
LogP ≤ 512.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid (CID 162522790) is 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid is CNC(=O)CNc1cc(Cl)c(Cc2ccc(O)c(C(C)Oc3ccc(Cc4c(Cl)cc(CC(=O)O)cc4Cl)cc3C(=O)N3CCC(Oc4ccc(Cc5c(Cl)cc(CC(=O)O)cc5Cl)cc4CN4CCCCC4=O)C3)c2)c(C)c1F.
What is the InChIKey of 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid?
The InChIKey is FGEWQJAIPWUQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58Cl5FN4O10/c1-32-41(50(65)28-51(59(32)66)68-29-55(72)67-3)17-35-7-10-52(71)42(18-35)33(2)79-54-12-9-36(20-44-48(63)24-38(25-49(44)64)27-58(76)77)21-45(54)60(78)70-15-13-40(31-70)80-53-11-8-34(16-39(53)30-69-14-5-4-6-56(69)73)19-43-46(61)22-37(23-47(43)62)26-57(74)75/h7-12,16,18,21-25,28,33,40,68,71H,4-6,13-15,17,19-20,26-27,29-31H2,1-3H3,(H,67,72)(H,74,75)(H,76,77).
What are the key properties of 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid?
2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid has a molecular weight of 1191.40 g/mol, XLogP of 12.24, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-[5-[[4-(carboxymethyl)-2,6-dichlorophenyl]methyl]-2-[1-[5-[[6-chloro-3-fluoro-2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]phenyl]methyl]-2-hydroxyphenyl]ethoxy]benzoyl]pyrrolidin-3-yl]oxy-3-[(2-oxopiperidin-1-yl)methyl]phenyl]methyl]-3,5-dichlorophenyl]acetic acid is sourced from PubChem (CID 162522790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).