2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C56H56Cl2N8O10 — CID 134282361

IUPAC2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)c1C
InChIInChI=1S/C56H56Cl2N8O10/c1-35-39(31-75-49-23-47(41(21-45(49)57)27-61-55(3,33-67)53(69)70)73-29-37-13-15-51(59-25-37)65-19-7-17-63-65)9-5-11-43(35)44-12-6-10-40(36(44)2)32-76-50-24-48(42(22-46(50)58)28-62-56(4,34-68)54(71)72)74-30-38-14-16-52(60-26-38)66-20-8-18-64-66/h5-26,61-62,67-68H,27-34H2,1-4H3,(H,69,70)(H,71,72)
InChIKeyUPJOJDLTJSOELE-UHFFFAOYSA-N
MW1072.02 g/mol
LogP8.61
Rot. Bonds25

About 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 134282361) has the molecular formula C56H56Cl2N8O10 and a molecular weight of 1072.02 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID134282361
Molecular FormulaC56H56Cl2N8O10
Molecular Weight1072.02 g/mol
Exact Mass1070.35
IUPAC Name2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCc1c(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)c1C
InChIInChI=1S/C56H56Cl2N8O10/c1-35-39(31-75-49-23-47(41(21-45(49)57)27-61-55(3,33-67)53(69)70)73-29-37-13-15-51(59-25-37)65-19-7-17-63-65)9-5-11-43(35)44-12-6-10-40(36(44)2)32-76-50-24-48(42(22-46(50)58)28-62-56(4,34-68)54(71)72)74-30-38-14-16-52(60-26-38)66-20-8-18-64-66/h5-26,61-62,67-68H,27-34H2,1-4H3,(H,69,70)(H,71,72)
InChIKeyUPJOJDLTJSOELE-UHFFFAOYSA-N
XLogP8.61
TPSA237.46 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.02
LogP ≤ 58.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 134282361) is 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1c(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3ccc(-n4cccn4)nc3)c(CNC(C)(CO)C(=O)O)cc2Cl)c1C.
What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is UPJOJDLTJSOELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56Cl2N8O10/c1-35-39(31-75-49-23-47(41(21-45(49)57)27-61-55(3,33-67)53(69)70)73-29-37-13-15-51(59-25-37)65-19-7-17-63-65)9-5-11-43(35)44-12-6-10-40(36(44)2)32-76-50-24-48(42(22-46(50)58)28-62-56(4,34-68)54(71)72)74-30-38-14-16-52(60-26-38)66-20-8-18-64-66/h5-26,61-62,67-68H,27-34H2,1-4H3,(H,69,70)(H,71,72).
What are the key properties of 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 1072.02 g/mol, XLogP of 8.61, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[3-[[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-2-chloro-5-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 134282361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).