(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid

C42H61N3O8 — CID 166708043

About (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 166708043) has the molecular formula C42H61N3O8 and a molecular weight of 735.96 g/mol. Its IUPAC name is (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 166708043
• Molecular Formula: C42H61N3O8
• Molecular Weight: 735.96 g/mol
• Exact Mass: 735.45
• IUPAC Name: (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(Cc1cccc(CNCc2cccc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1)[C@H]1CCN(C(=O)O)C1
• InChI: InChI=1S/C42H61N3O8/c1-40(2,3)51-36(46)34(32-16-18-44(26-32)38(48)49)22-28-12-10-14-30(20-28)24-43-25-31-15-11-13-29(21-31)23-35(37(47)52-41(4,5)6)33-17-19-45(27-33)39(50)53-42(7,8)9/h10-15,20-21,32-35,43H,16-19,22-27H2,1-9H3,(H,48,49)/t32-,33-,34?,35?/m0/s1
• InChIKey: ZDPAREIAINNUBU-YVRCWDKFSA-N
• XLogP: 7.23
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.96
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid (CID 166708043) is (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)C(Cc1cccc(CNCc2cccc(CC(C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1)[C@H]1CCN(C(=O)O)C1.

What is the InChIKey of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is ZDPAREIAINNUBU-YVRCWDKFSA-N. The full InChI is InChI=1S/C42H61N3O8/c1-40(2,3)51-36(46)34(32-16-18-44(26-32)38(48)49)22-28-12-10-14-30(20-28)24-43-25-31-15-11-13-29(21-31)23-35(37(47)52-41(4,5)6)33-17-19-45(27-33)39(50)53-42(7,8)9/h10-15,20-21,32-35,43H,16-19,22-27H2,1-9H3,(H,48,49)/t32-,33-,34?,35?/m0/s1.

What are the key properties of (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid?

(3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 735.96 g/mol, XLogP of 7.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]phenyl]methylamino]methyl]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).