2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid

C38H45NO8 — CID 122595149

IUPAC2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid
SMILESC=CC[C@H](C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1)c1cc(C)c(OC)c(OC)c1
InChIInChI=1S/C38H45NO8/c1-7-10-31(29-20-26(4)36(45-6)34(22-29)44-5)37(42)39-18-9-13-32(39)38(43)47-33(17-16-27-15-14-24(2)25(3)19-27)28-11-8-12-30(21-28)46-23-35(40)41/h7-8,11-12,14-15,19-22,31-33H,1,9-10,13,16-18,23H2,2-6H3,(H,40,41)/t31-,32-,33+/m0/s1
InChIKeyLJYRWRGGCQFFKT-XFCANUNOSA-N
MW643.78 g/mol
LogP6.66
Rot. Bonds15

About 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid

2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid (PubChem CID 122595149) has the molecular formula C38H45NO8 and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid
PubChem CID122595149
Molecular FormulaC38H45NO8
Molecular Weight643.78 g/mol
Exact Mass643.31
IUPAC Name2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid
SMILESC=CC[C@H](C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1)c1cc(C)c(OC)c(OC)c1
InChIInChI=1S/C38H45NO8/c1-7-10-31(29-20-26(4)36(45-6)34(22-29)44-5)37(42)39-18-9-13-32(39)38(43)47-33(17-16-27-15-14-24(2)25(3)19-27)28-11-8-12-30(21-28)46-23-35(40)41/h7-8,11-12,14-15,19-22,31-33H,1,9-10,13,16-18,23H2,2-6H3,(H,40,41)/t31-,32-,33+/m0/s1
InChIKeyLJYRWRGGCQFFKT-XFCANUNOSA-N
XLogP6.66
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid (CID 122595149) is 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid is C=CC[C@H](C(=O)N1CCC[C@H]1C(=O)O[C@H](CCc1ccc(C)c(C)c1)c1cccc(OCC(=O)O)c1)c1cc(C)c(OC)c(OC)c1.
What is the InChIKey of 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid?
The InChIKey is LJYRWRGGCQFFKT-XFCANUNOSA-N. The full InChI is InChI=1S/C38H45NO8/c1-7-10-31(29-20-26(4)36(45-6)34(22-29)44-5)37(42)39-18-9-13-32(39)38(43)47-33(17-16-27-15-14-24(2)25(3)19-27)28-11-8-12-30(21-28)46-23-35(40)41/h7-8,11-12,14-15,19-22,31-33H,1,9-10,13,16-18,23H2,2-6H3,(H,40,41)/t31-,32-,33+/m0/s1.
What are the key properties of 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid?
2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid has a molecular weight of 643.78 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)pent-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 122595149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).