2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid

C17H24N4O4S — CID 119212029

IUPAC2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O
InChIInChI=1S/C17H24N4O4S/c1-6-8(2)13(17(24)25)19-14(22)10(4)18-15(23)12-7-11-9(3)20-21(5)16(11)26-12/h7-8,10,13H,6H2,1-5H3,(H,18,23)(H,19,22)(H,24,25)
InChIKeyOAXLBPWUUWVALZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.68
Rot. Bonds7

About 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid

2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 119212029) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
PubChem CID119212029
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O
InChIInChI=1S/C17H24N4O4S/c1-6-8(2)13(17(24)25)19-14(22)10(4)18-15(23)12-7-11-9(3)20-21(5)16(11)26-12/h7-8,10,13H,6H2,1-5H3,(H,18,23)(H,19,22)(H,24,25)
InChIKeyOAXLBPWUUWVALZ-UHFFFAOYSA-N
XLogP1.68
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoic acid
CID 54990433
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119588852
N-[1-[3-(aminomethyl)pentan-3-ylamino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 119572119
1-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176695
1,3-dimethyl-N-[1-oxo-1-(3-piperazin-1-ylpropylamino)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119394611
N-[1-[(1-amino-2-cyclopropylpropan-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119576045
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid
CID 79813521
N-[1-[(7-bromo-4-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 166358655
1,3-dimethyl-N-[(2R)-1-oxo-1-(2,2,3,3-tetramethylazetidin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
CID 99813522
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-1-oxopropan-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119459657
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid (CID 119212029) is 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)O.
What is the InChIKey of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
The InChIKey is OAXLBPWUUWVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-6-8(2)13(17(24)25)19-14(22)10(4)18-15(23)12-7-11-9(3)20-21(5)16(11)26-12/h7-8,10,13H,6H2,1-5H3,(H,18,23)(H,19,22)(H,24,25).
What are the key properties of 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid?
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 380.47 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 119212029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).