(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide

C16H30N2O2S2 — CID 15228359

IUPAC(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide
SMILESCCCCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C1SCCS1
InChIInChI=1S/C16H30N2O2S2/c1-5-6-7-13(16-21-8-9-22-16)18-15(20)14(10-11(2)3)17-12(4)19/h11,13-14,16H,5-10H2,1-4H3,(H,17,19)(H,18,20)/t13?,14-/m0/s1
InChIKeyFHJFPBJKKUNAHP-KZUDCZAMSA-N
MW346.56 g/mol
LogP3.02
Rot. Bonds9

About (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide

(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide (PubChem CID 15228359) has the molecular formula C16H30N2O2S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide
PubChem CID15228359
Molecular FormulaC16H30N2O2S2
Molecular Weight346.56 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide
SMILESCCCCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C1SCCS1
InChIInChI=1S/C16H30N2O2S2/c1-5-6-7-13(16-21-8-9-22-16)18-15(20)14(10-11(2)3)17-12(4)19/h11,13-14,16H,5-10H2,1-4H3,(H,17,19)(H,18,20)/t13?,14-/m0/s1
InChIKeyFHJFPBJKKUNAHP-KZUDCZAMSA-N
XLogP3.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide (CID 15228359) is (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide is CCCCC(NC(=O)[C@H](CC(C)C)NC(C)=O)C1SCCS1.
What is the InChIKey of (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide?
The InChIKey is FHJFPBJKKUNAHP-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H30N2O2S2/c1-5-6-7-13(16-21-8-9-22-16)18-15(20)14(10-11(2)3)17-12(4)19/h11,13-14,16H,5-10H2,1-4H3,(H,17,19)(H,18,20)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide?
(2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide has a molecular weight of 346.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[1-(1,3-dithiolan-2-yl)pentyl]-4-methylpentanamide is sourced from PubChem (CID 15228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).