2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C53H50Cl2N8O9 — CID 175101460

About 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175101460) has the molecular formula C53H50Cl2N8O9 and a molecular weight of 1013.94 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175101460
• Molecular Formula: C53H50Cl2N8O9
• Molecular Weight: 1013.94 g/mol
• Exact Mass: 1012.31
• IUPAC Name: 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(CNC(CO)C(=O)OC(C)C)cc1Cl
• InChI: InChI=1S/C53H50Cl2N8O9/c1-31(2)72-53(68)47(27-65)61-23-38-12-44(54)40(14-49(38)69-28-35-10-33(16-56)18-58-20-35)25-63-48-9-5-8-42(43(48)24-62-63)41-7-4-6-37(32(41)3)30-71-51-15-50(70-29-36-11-34(17-57)19-59-21-36)39(13-45(51)55)22-60-46(26-64)52(66)67/h4-15,18-21,24,31,46-47,60-61,64-65H,22-23,25-30H2,1-3H3,(H,66,67)
• InChIKey: RZQWVSXYQKRAJW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 246.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.94
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175101460) is 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1cccc2c1cnn2Cc1cc(OCc2cncc(C#N)c2)c(CNC(CO)C(=O)OC(C)C)cc1Cl.

What is the InChIKey of 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is RZQWVSXYQKRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50Cl2N8O9/c1-31(2)72-53(68)47(27-65)61-23-38-12-44(54)40(14-49(38)69-28-35-10-33(16-56)18-58-20-35)25-63-48-9-5-8-42(43(48)24-62-63)41-7-4-6-37(32(41)3)30-71-51-15-50(70-29-36-11-34(17-57)19-59-21-36)39(13-45(51)55)22-60-46(26-64)52(66)67/h4-15,18-21,24,31,46-47,60-61,64-65H,22-23,25-30H2,1-3H3,(H,66,67).

What are the key properties of 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 1013.94 g/mol, XLogP of 7.57, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[3-[1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl)amino]methyl]phenyl]methyl]indazol-4-yl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175101460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).