2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid

C39H40Cl2N4O5 — CID 166905817

About 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid (PubChem CID 166905817) has the molecular formula C39H40Cl2N4O5 and a molecular weight of 715.68 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166905817
• Molecular Formula: C39H40Cl2N4O5
• Molecular Weight: 715.68 g/mol
• Exact Mass: 714.24
• IUPAC Name: 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid
• SMILES: COc1cc(Cn2ccc3c(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN(C)C(CO)C(=O)O
• InChI: InChI=1S/C39H40Cl2N4O5/c1-44(35(23-46)39(48)49)21-27-17-33(40)26(18-36(27)50-2)22-45-16-15-31-30(6-4-8-34(31)45)32-7-3-5-29(38(32)41)25-11-9-24(10-12-25)19-42-20-28-13-14-37(47)43-28/h3-12,15-18,28,35,42,46H,13-14,19-23H2,1-2H3,(H,43,47)(H,48,49)
• InChIKey: FBECGXSUDHWXJR-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid (CID 166905817) is 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid is COc1cc(Cn2ccc3c(-c4cccc(-c5ccc(CNCC6CCC(=O)N6)cc5)c4Cl)cccc32)c(Cl)cc1CN(C)C(CO)C(=O)O.

What is the InChIKey of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid?

The InChIKey is FBECGXSUDHWXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N4O5/c1-44(35(23-46)39(48)49)21-27-17-33(40)26(18-36(27)50-2)22-45-16-15-31-30(6-4-8-34(31)45)32-7-3-5-29(38(32)41)25-11-9-24(10-12-25)19-42-20-28-13-14-37(47)43-28/h3-12,15-18,28,35,42,46H,13-14,19-23H2,1-2H3,(H,43,47)(H,48,49).

What are the key properties of 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid has a molecular weight of 715.68 g/mol, XLogP of 6.58, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[4-[2-chloro-3-[4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indol-1-yl]methyl]-2-methoxyphenyl]methyl-methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166905817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).