(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

C40H41Cl2N5O4 — CID 156560017

About (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156560017) has the molecular formula C40H41Cl2N5O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156560017
• Molecular Formula: C40H41Cl2N5O4
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.25
• IUPAC Name: (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(C)c5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C40H41Cl2N5O4/c1-24-15-25(9-10-26(24)18-43-19-30-11-12-38(48)45-30)31-5-3-7-33(39(31)42)32-6-4-8-36-34(32)20-44-47(36)23-28-17-37(51-2)29(16-35(28)41)22-46-14-13-27(21-46)40(49)50/h3-10,15-17,20,27,30,43H,11-14,18-19,21-23H2,1-2H3,(H,45,48)(H,49,50)/t27-,30+/m1/s1
• InChIKey: LKPLNKXKIIHLIK-OFSOJUDTSA-N
• XLogP: 7.32
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 156560017) is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(C)c5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is LKPLNKXKIIHLIK-OFSOJUDTSA-N. The full InChI is InChI=1S/C40H41Cl2N5O4/c1-24-15-25(9-10-26(24)18-43-19-30-11-12-38(48)45-30)31-5-3-7-33(39(31)42)32-6-4-8-36-34(32)20-44-47(36)23-28-17-37(51-2)29(16-35(28)41)22-46-14-13-27(21-46)40(49)50/h3-10,15-17,20,27,30,43H,11-14,18-19,21-23H2,1-2H3,(H,45,48)(H,49,50)/t27-,30+/m1/s1.

What are the key properties of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 726.71 g/mol, XLogP of 7.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156560017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).