(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

C31H34FN5O8S — CID 142677578

IUPAC(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OCF)cc1
InChIInChI=1S/C31H34FN5O8S/c32-21-44-23-10-12-25(13-11-23)46(42,43)37-15-3-4-27(37)29(38)34-26(30(39)40)20-22-6-8-24(9-7-22)45-31(41)36-18-16-35(17-19-36)28-5-1-2-14-33-28/h1-2,5-14,26-27H,3-4,15-21H2,(H,34,38)(H,39,40)/t26-,27-/m0/s1
InChIKeyADKKYGYEEXYCNO-SVBPBHIXSA-N
MW655.71 g/mol
LogP2.67
Rot. Bonds11

About (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 142677578) has the molecular formula C31H34FN5O8S and a molecular weight of 655.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
PubChem CID142677578
Molecular FormulaC31H34FN5O8S
Molecular Weight655.71 g/mol
Exact Mass655.21
IUPAC Name(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OCF)cc1
InChIInChI=1S/C31H34FN5O8S/c32-21-44-23-10-12-25(13-11-23)46(42,43)37-15-3-4-27(37)29(38)34-26(30(39)40)20-22-6-8-24(9-7-22)45-31(41)36-18-16-35(17-19-36)28-5-1-2-14-33-28/h1-2,5-14,26-27H,3-4,15-21H2,(H,34,38)(H,39,40)/t26-,27-/m0/s1
InChIKeyADKKYGYEEXYCNO-SVBPBHIXSA-N
XLogP2.67
TPSA158.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.71
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 142677578) is (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(OCF)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The InChIKey is ADKKYGYEEXYCNO-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H34FN5O8S/c32-21-44-23-10-12-25(13-11-23)46(42,43)37-15-3-4-27(37)29(38)34-26(30(39)40)20-22-6-8-24(9-7-22)45-31(41)36-18-16-35(17-19-36)28-5-1-2-14-33-28/h1-2,5-14,26-27H,3-4,15-21H2,(H,34,38)(H,39,40)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
(2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 655.71 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[4-(fluoromethoxy)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 142677578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).