(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

C17H26N4O3S — CID 56703857

IUPAC(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc(C)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H26N4O3S/c1-9-6-11(14(25-9)20-16(24)17(2,3)4)15(23)21-8-10(18)7-12(21)13(22)19-5/h6,10,12H,7-8,18H2,1-5H3,(H,19,22)(H,20,24)/t10-,12-/m0/s1
InChIKeyNUBHYANDIFZAQT-JQWIXIFHSA-N
MW366.49 g/mol
LogP1.33
Rot. Bonds3

About (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56703857) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56703857
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc(C)sc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H26N4O3S/c1-9-6-11(14(25-9)20-16(24)17(2,3)4)15(23)21-8-10(18)7-12(21)13(22)19-5/h6,10,12H,7-8,18H2,1-5H3,(H,19,22)(H,20,24)/t10-,12-/m0/s1
InChIKeyNUBHYANDIFZAQT-JQWIXIFHSA-N
XLogP1.33
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 56703857) is (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1cc(C)sc1NC(=O)C(C)(C)C.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is NUBHYANDIFZAQT-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-9-6-11(14(25-9)20-16(24)17(2,3)4)15(23)21-8-10(18)7-12(21)13(22)19-5/h6,10,12H,7-8,18H2,1-5H3,(H,19,22)(H,20,24)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanoylamino)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56703857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).