acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide

C13H26N4O3S — CID 145380694

IUPACacetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCN1S)C(N)=O.CC(N)=O
InChIInChI=1S/C11H21N3O2S.C2H5NO/c1-7(2)6-8(10(12)15)13-11(16)9-4-3-5-14(9)17;1-2(3)4/h7-9,17H,3-6H2,1-2H3,(H2,12,15)(H,13,16);1H3,(H2,3,4)
InChIKeyCSKNYPPFVHAGKF-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.20
Rot. Bonds5

About acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide

acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide (PubChem CID 145380694) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide
PubChem CID145380694
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Nameacetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide
SMILESCC(C)CC(NC(=O)C1CCCN1S)C(N)=O.CC(N)=O
InChIInChI=1S/C11H21N3O2S.C2H5NO/c1-7(2)6-8(10(12)15)13-11(16)9-4-3-5-14(9)17;1-2(3)4/h7-9,17H,3-6H2,1-2H3,(H2,12,15)(H,13,16);1H3,(H2,3,4)
InChIKeyCSKNYPPFVHAGKF-UHFFFAOYSA-N
XLogP-0.20
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-formyl-N-(5-methyl-2-oxohexan-3-yl)pyrrolidine-2-carboxamide
CID 88557039
(2S)-4-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoate
CID 169278462
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 162666767
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 162665325
(2S)-2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 88753377
tert-butyl (2S)-2-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 101040287
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 25113621
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342

Frequently Asked Questions

What is the IUPAC name of acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide (CID 145380694) is acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide is CC(C)CC(NC(=O)C1CCCN1S)C(N)=O.CC(N)=O.
What is the InChIKey of acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is CSKNYPPFVHAGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S.C2H5NO/c1-7(2)6-8(10(12)15)13-11(16)9-4-3-5-14(9)17;1-2(3)4/h7-9,17H,3-6H2,1-2H3,(H2,12,15)(H,13,16);1H3,(H2,3,4).
What are the key properties of acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide?
acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 318.44 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;N-(1-amino-4-methyl-1-oxopentan-2-yl)-1-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145380694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).