2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C34H39NO7 — CID 71656909

About 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 71656909) has the molecular formula C34H39NO7 and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 71656909
• Molecular Formula: C34H39NO7
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.27
• IUPAC Name: 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
• InChI: InChI=1S/C34H39NO7/c1-21-13-28(41-27-11-12-35(18-27)33(38)42-34(3,4)5)14-22(2)32(21)24-8-6-7-23(15-24)19-39-26-9-10-29-25(16-31(36)37)20-40-30(29)17-26/h6-10,13-15,17,25,27H,11-12,16,18-20H2,1-5H3,(H,36,37)/t25-,27+/m1/s1
• InChIKey: NRMCDKBVCXQLCB-VPUSJEBWSA-N
• XLogP: 6.89
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 71656909) is 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.

What is the InChIKey of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is NRMCDKBVCXQLCB-VPUSJEBWSA-N. The full InChI is InChI=1S/C34H39NO7/c1-21-13-28(41-27-11-12-35(18-27)33(38)42-34(3,4)5)14-22(2)32(21)24-8-6-7-23(15-24)19-39-26-9-10-29-25(16-31(36)37)20-40-30(29)17-26/h6-10,13-15,17,25,27H,11-12,16,18-20H2,1-5H3,(H,36,37)/t25-,27+/m1/s1.

What are the key properties of 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 573.69 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 71656909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).