5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

C17H24N2O4S — CID 25093408

IUPAC5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C
InChIInChI=1S/C17H24N2O4S/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
InChIKeyQMGKYMPADZTDHG-WFASDCNBSA-N
MW352.46 g/mol
LogP2.04
Rot. Bonds9

About 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide

5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 25093408) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID25093408
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C
InChIInChI=1S/C17H24N2O4S/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
InChIKeyQMGKYMPADZTDHG-WFASDCNBSA-N
XLogP2.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 25093408) is 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C.
What is the InChIKey of 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is QMGKYMPADZTDHG-WFASDCNBSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1.
What are the key properties of 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide?
5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25093408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).