N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide

C12H22N2O2S2 — CID 134575981

IUPACN-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide
SMILESCCC(=O)NCCCC(C)(SS)C(=O)NC1CC1
InChIInChI=1S/C12H22N2O2S2/c1-3-10(15)13-8-4-7-12(2,18-17)11(16)14-9-5-6-9/h9,17H,3-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyYUIUDYQUWNOAAU-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.91
Rot. Bonds8

About N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide

N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide (PubChem CID 134575981) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide
PubChem CID134575981
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC NameN-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide
SMILESCCC(=O)NCCCC(C)(SS)C(=O)NC1CC1
InChIInChI=1S/C12H22N2O2S2/c1-3-10(15)13-8-4-7-12(2,18-17)11(16)14-9-5-6-9/h9,17H,3-8H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyYUIUDYQUWNOAAU-UHFFFAOYSA-N
XLogP1.91
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide?
The IUPAC name of N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide (CID 134575981) is N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide.
What is the SMILES notation for N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide?
The canonical SMILES for N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide is CCC(=O)NCCCC(C)(SS)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide?
The InChIKey is YUIUDYQUWNOAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-3-10(15)13-8-4-7-12(2,18-17)11(16)14-9-5-6-9/h9,17H,3-8H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide?
N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide has a molecular weight of 290.45 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(disulfanyl)-2-methyl-5-(propanoylamino)pentanamide is sourced from PubChem (CID 134575981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).