4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide

C21H32N2O2S2 — CID 85102817

IUPAC4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)SC1CCCC1S
InChIInChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBEYZFJSVCHWLPP-UHFFFAOYSA-N
MW408.63 g/mol
LogP3.46
Rot. Bonds9

About 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide

4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide (PubChem CID 85102817) has the molecular formula C21H32N2O2S2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide.

Molecular Properties

Compound Name4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide
PubChem CID85102817
Molecular FormulaC21H32N2O2S2
Molecular Weight408.63 g/mol
Exact Mass408.19
IUPAC Name4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide
SMILESCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)SC1CCCC1S
InChIInChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBEYZFJSVCHWLPP-UHFFFAOYSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide?
The IUPAC name of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide (CID 85102817) is 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide.
What is the SMILES notation for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide?
The canonical SMILES for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide is CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)SC1CCCC1S.
What is the InChIKey of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide?
The InChIKey is BEYZFJSVCHWLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S2/c1-14(2)12-19(27-18-11-7-10-17(18)26)21(25)23-16(20(24)22-3)13-15-8-5-4-6-9-15/h4-6,8-9,14,16-19,26H,7,10-13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide?
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide has a molecular weight of 408.63 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-sulfanylcyclopentyl)sulfanylpentanamide is sourced from PubChem (CID 85102817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).