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

C39H38Cl3N5O4 — CID 156560020

About (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-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-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156560020) has the molecular formula C39H38Cl3N5O4 and a molecular weight of 747.12 g/mol. Its IUPAC name is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-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-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156560020
• Molecular Formula: C39H38Cl3N5O4
• Molecular Weight: 747.12 g/mol
• Exact Mass: 745.20
• IUPAC Name: (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-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(Cl)c5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C39H38Cl3N5O4/c1-51-36-16-26(34(41)15-27(36)21-46-13-12-25(20-46)39(49)50)22-47-35-7-3-5-30(32(35)19-44-47)31-6-2-4-29(38(31)42)23-8-9-24(33(40)14-23)17-43-18-28-10-11-37(48)45-28/h2-9,14-16,19,25,28,43H,10-13,17-18,20-22H2,1H3,(H,45,48)(H,49,50)/t25-,28+/m1/s1
• InChIKey: ZBSPUDAITMXUGH-NAKRPHOHSA-N
• XLogP: 7.66
• 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	747.12
LogP ≤ 5	7.66
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-chloro-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-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 156560020) is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-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-chloro-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-chloro-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(Cl)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-chloro-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZBSPUDAITMXUGH-NAKRPHOHSA-N. The full InChI is InChI=1S/C39H38Cl3N5O4/c1-51-36-16-26(34(41)15-27(36)21-46-13-12-25(20-46)39(49)50)22-47-35-7-3-5-30(32(35)19-44-47)31-6-2-4-29(38(31)42)23-8-9-24(33(40)14-23)17-43-18-28-10-11-37(48)45-28/h2-9,14-16,19,25,28,43H,10-13,17-18,20-22H2,1H3,(H,45,48)(H,49,50)/t25-,28+/m1/s1.

What are the key properties of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[3-chloro-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-chloro-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 747.12 g/mol, XLogP of 7.66, 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-chloro-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 156560020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).