(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

C31H32FN5O6 — CID 21349533

IUPAC(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-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]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C31H32FN5O6/c32-23-8-4-22(5-9-23)20-37-26(12-13-28(37)38)29(39)34-25(30(40)41)19-21-6-10-24(11-7-21)43-31(42)36-17-15-35(16-18-36)27-3-1-2-14-33-27/h1-11,14,25-26H,12-13,15-20H2,(H,34,39)(H,40,41)/t25-,26-/m0/s1
InChIKeyDCLSWSACIGEWAW-UIOOFZCWSA-N
MW589.62 g/mol
LogP2.84
Rot. Bonds9

About (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid

(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (PubChem CID 21349533) has the molecular formula C31H32FN5O6 and a molecular weight of 589.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
PubChem CID21349533
Molecular FormulaC31H32FN5O6
Molecular Weight589.62 g/mol
Exact Mass589.23
IUPAC Name(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-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]1CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C31H32FN5O6/c32-23-8-4-22(5-9-23)20-37-26(12-13-28(37)38)29(39)34-25(30(40)41)19-21-6-10-24(11-7-21)43-31(42)36-17-15-35(16-18-36)27-3-1-2-14-33-27/h1-11,14,25-26H,12-13,15-20H2,(H,34,39)(H,40,41)/t25-,26-/m0/s1
InChIKeyDCLSWSACIGEWAW-UIOOFZCWSA-N
XLogP2.84
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid (CID 21349533) is (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-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-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-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]1CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
The InChIKey is DCLSWSACIGEWAW-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H32FN5O6/c32-23-8-4-22(5-9-23)20-37-26(12-13-28(37)38)29(39)34-25(30(40)41)19-21-6-10-24(11-7-21)43-31(42)36-17-15-35(16-18-36)27-3-1-2-14-33-27/h1-11,14,25-26H,12-13,15-20H2,(H,34,39)(H,40,41)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid?
(2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid has a molecular weight of 589.62 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 21349533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).