2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid

C22H26N4O5S — CID 70955478

IUPAC2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CN4C(=O)CCC4C)cc3C(=O)O)cs2)C1
InChIInChI=1S/C22H26N4O5S/c1-13-3-6-19(27)26(13)10-14-4-5-17(16(9-14)21(29)30)23-20(28)18-12-32-22(24-18)25-8-7-15(11-25)31-2/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3,(H,23,28)(H,29,30)/t13?,15-/m0/s1
InChIKeyVUNMORRSJZWNOE-WUJWULDRSA-N
MW458.54 g/mol
LogP2.83
Rot. Bonds7

About 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid

2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 70955478) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID70955478
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid
SMILESCO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CN4C(=O)CCC4C)cc3C(=O)O)cs2)C1
InChIInChI=1S/C22H26N4O5S/c1-13-3-6-19(27)26(13)10-14-4-5-17(16(9-14)21(29)30)23-20(28)18-12-32-22(24-18)25-8-7-15(11-25)31-2/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3,(H,23,28)(H,29,30)/t13?,15-/m0/s1
InChIKeyVUNMORRSJZWNOE-WUJWULDRSA-N
XLogP2.83
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid (CID 70955478) is 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid is CO[C@H]1CCN(c2nc(C(=O)Nc3ccc(CN4C(=O)CCC4C)cc3C(=O)O)cs2)C1.
What is the InChIKey of 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is VUNMORRSJZWNOE-WUJWULDRSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-13-3-6-19(27)26(13)10-14-4-5-17(16(9-14)21(29)30)23-20(28)18-12-32-22(24-18)25-8-7-15(11-25)31-2/h4-5,9,12-13,15H,3,6-8,10-11H2,1-2H3,(H,23,28)(H,29,30)/t13?,15-/m0/s1.
What are the key properties of 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid?
2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carbonyl]amino]-5-[(2-methyl-5-oxopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 70955478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).