3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide

C17H28N2O3S2 — CID 97058922

IUPAC3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide
SMILESCCSCCC(=O)NC[C@H](NC(=O)CCSCC)c1ccc(C)o1
InChIInChI=1S/C17H28N2O3S2/c1-4-23-10-8-16(20)18-12-14(15-7-6-13(3)22-15)19-17(21)9-11-24-5-2/h6-7,14H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyFJWPYRJEYRRBNY-AWEZNQCLSA-N
MW372.56 g/mol
LogP3.15
Rot. Bonds12

About 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide

3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide (PubChem CID 97058922) has the molecular formula C17H28N2O3S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide
PubChem CID97058922
Molecular FormulaC17H28N2O3S2
Molecular Weight372.56 g/mol
Exact Mass372.15
IUPAC Name3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide
SMILESCCSCCC(=O)NC[C@H](NC(=O)CCSCC)c1ccc(C)o1
InChIInChI=1S/C17H28N2O3S2/c1-4-23-10-8-16(20)18-12-14(15-7-6-13(3)22-15)19-17(21)9-11-24-5-2/h6-7,14H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyFJWPYRJEYRRBNY-AWEZNQCLSA-N
XLogP3.15
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide?
The IUPAC name of 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide (CID 97058922) is 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide is CCSCCC(=O)NC[C@H](NC(=O)CCSCC)c1ccc(C)o1.
What is the InChIKey of 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide?
The InChIKey is FJWPYRJEYRRBNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O3S2/c1-4-23-10-8-16(20)18-12-14(15-7-6-13(3)22-15)19-17(21)9-11-24-5-2/h6-7,14H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide?
3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide has a molecular weight of 372.56 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(2S)-2-(3-ethylsulfanylpropanoylamino)-2-(5-methylfuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 97058922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).