(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

C18H26N2O5S2 — CID 97104953

IUPAC(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1
InChIInChI=1S/C18H26N2O5S2/c21-17(10-14(11-18(22)23)16-2-1-9-26-16)19-12-13-5-7-20(8-6-13)27(24,25)15-3-4-15/h1-2,9,13-15H,3-8,10-12H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyNXNRRIPKJDFURL-CQSZACIVSA-N
MW414.55 g/mol
LogP2.02
Rot. Bonds9

About (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid

(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (PubChem CID 97104953) has the molecular formula C18H26N2O5S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
PubChem CID97104953
Molecular FormulaC18H26N2O5S2
Molecular Weight414.55 g/mol
Exact Mass414.13
IUPAC Name(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)C[C@@H](CC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1
InChIInChI=1S/C18H26N2O5S2/c21-17(10-14(11-18(22)23)16-2-1-9-26-16)19-12-13-5-7-20(8-6-13)27(24,25)15-3-4-15/h1-2,9,13-15H,3-8,10-12H2,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyNXNRRIPKJDFURL-CQSZACIVSA-N
XLogP2.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The IUPAC name of (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid (CID 97104953) is (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is O=C(O)C[C@@H](CC(=O)NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1.
What is the InChIKey of (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
The InChIKey is NXNRRIPKJDFURL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N2O5S2/c21-17(10-14(11-18(22)23)16-2-1-9-26-16)19-12-13-5-7-20(8-6-13)27(24,25)15-3-4-15/h1-2,9,13-15H,3-8,10-12H2,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid?
(3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid has a molecular weight of 414.55 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 97104953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).