2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

C25H32N2O7S — CID 56979573

IUPAC2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCO[C@@H]1CCN(C[C@H](c2cccc(OCC(=O)O)c2)N(C)C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C25H32N2O7S/c1-26(24(28)13-18-7-9-22(10-8-18)35(3,31)32)23(16-27-12-11-21(15-27)33-2)19-5-4-6-20(14-19)34-17-25(29)30/h4-10,14,21,23H,11-13,15-17H2,1-3H3,(H,29,30)/t21-,23-/m1/s1
InChIKeyGVVMJWUWBZDALZ-FYYLOGMGSA-N
MW504.61 g/mol
LogP2.02
Rot. Bonds11

About 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid

2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 56979573) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
PubChem CID56979573
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
SMILESCO[C@@H]1CCN(C[C@H](c2cccc(OCC(=O)O)c2)N(C)C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C25H32N2O7S/c1-26(24(28)13-18-7-9-22(10-8-18)35(3,31)32)23(16-27-12-11-21(15-27)33-2)19-5-4-6-20(14-19)34-17-25(29)30/h4-10,14,21,23H,11-13,15-17H2,1-3H3,(H,29,30)/t21-,23-/m1/s1
InChIKeyGVVMJWUWBZDALZ-FYYLOGMGSA-N
XLogP2.02
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid (CID 56979573) is 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is CO[C@@H]1CCN(C[C@H](c2cccc(OCC(=O)O)c2)N(C)C(=O)Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is GVVMJWUWBZDALZ-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-26(24(28)13-18-7-9-22(10-8-18)35(3,31)32)23(16-27-12-11-21(15-27)33-2)19-5-4-6-20(14-19)34-17-25(29)30/h4-10,14,21,23H,11-13,15-17H2,1-3H3,(H,29,30)/t21-,23-/m1/s1.
What are the key properties of 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid?
2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 504.61 g/mol, XLogP of 2.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-2-[(3R)-3-methoxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 56979573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).