2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid

C47H55Cl2N3O8 — CID 155483780

About 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155483780) has the molecular formula C47H55Cl2N3O8 and a molecular weight of 860.88 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 155483780
• Molecular Formula: C47H55Cl2N3O8
• Molecular Weight: 860.88 g/mol
• Exact Mass: 859.34
• IUPAC Name: 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CCOc1cc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4cc(OCC)c(CN(C)C(C)(CO)C(=O)O)cc4Cl)cccc32)c(Cl)cc1CN(C)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C47H55Cl2N3O8/c1-6-57-41-22-43(37(48)20-28(41)24-51(4)26-30-14-19-45(54)50-30)59-39-17-15-33-31(10-8-12-35(33)39)32-11-9-13-36-34(32)16-18-40(36)60-44-23-42(58-7-2)29(21-38(44)49)25-52(5)47(3,27-53)46(55)56/h8-13,20-23,30,39-40,53H,6-7,14-19,24-27H2,1-5H3,(H,50,54)(H,55,56)/t30-,39-,40-,47?/m0/s1
• InChIKey: VQQXPLVWWGKMGI-CTVIKADESA-N
• XLogP: 8.57
• TPSA: 130.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.88
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid (CID 155483780) is 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is CCOc1cc(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4cc(OCC)c(CN(C)C(C)(CO)C(=O)O)cc4Cl)cccc32)c(Cl)cc1CN(C)C[C@@H]1CCC(=O)N1.

What is the InChIKey of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is VQQXPLVWWGKMGI-CTVIKADESA-N. The full InChI is InChI=1S/C47H55Cl2N3O8/c1-6-57-41-22-43(37(48)20-28(41)24-51(4)26-30-14-19-45(54)50-30)59-39-17-15-33-31(10-8-12-35(33)39)32-11-9-13-36-34(32)16-18-40(36)60-44-23-42(58-7-2)29(21-38(44)49)25-52(5)47(3,27-53)46(55)56/h8-13,20-23,30,39-40,53H,6-7,14-19,24-27H2,1-5H3,(H,50,54)(H,55,56)/t30-,39-,40-,47?/m0/s1.

What are the key properties of 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 860.88 g/mol, XLogP of 8.57, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155483780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).