2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid

C24H28FN3O6S2 — CID 3690378

IUPAC2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESNC(=O)C(CNC(=O)C1CC(SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)O)c1cccs1
InChIInChI=1S/C24H28FN3O6S2/c25-16-5-3-15(4-6-16)14-36-17-7-8-28(21(29)12-34-13-22(30)31)19(10-17)24(33)27-11-18(23(26)32)20-2-1-9-35-20/h1-6,9,17-19H,7-8,10-14H2,(H2,26,32)(H,27,33)(H,30,31)
InChIKeyUAUGLUQLPCJCOE-UHFFFAOYSA-N
MW537.64 g/mol
LogP1.97
Rot. Bonds12

About 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 3690378) has the molecular formula C24H28FN3O6S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID3690378
Molecular FormulaC24H28FN3O6S2
Molecular Weight537.64 g/mol
Exact Mass537.14
IUPAC Name2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid
SMILESNC(=O)C(CNC(=O)C1CC(SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)O)c1cccs1
InChIInChI=1S/C24H28FN3O6S2/c25-16-5-3-15(4-6-16)14-36-17-7-8-28(21(29)12-34-13-22(30)31)19(10-17)24(33)27-11-18(23(26)32)20-2-1-9-35-20/h1-6,9,17-19H,7-8,10-14H2,(H2,26,32)(H,27,33)(H,30,31)
InChIKeyUAUGLUQLPCJCOE-UHFFFAOYSA-N
XLogP1.97
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid (CID 3690378) is 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid is NC(=O)C(CNC(=O)C1CC(SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)O)c1cccs1.
What is the InChIKey of 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is UAUGLUQLPCJCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6S2/c25-16-5-3-15(4-6-16)14-36-17-7-8-28(21(29)12-34-13-22(30)31)19(10-17)24(33)27-11-18(23(26)32)20-2-1-9-35-20/h1-6,9,17-19H,7-8,10-14H2,(H2,26,32)(H,27,33)(H,30,31).
What are the key properties of 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 537.64 g/mol, XLogP of 1.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-amino-3-oxo-2-thiophen-2-ylpropyl)carbamoyl]-4-[(4-fluorophenyl)methylsulfanyl]piperidin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 3690378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).