2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid

C25H34N6O6S — CID 22991813

IUPAC2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIInChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)
InChIKeyYLFFZEQHDMFOEC-UHFFFAOYSA-N
MW546.65 g/mol
LogP0.59
Rot. Bonds10

About 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid

2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid (PubChem CID 22991813) has the molecular formula C25H34N6O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
PubChem CID22991813
Molecular FormulaC25H34N6O6S
Molecular Weight546.65 g/mol
Exact Mass546.23
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
InChIInChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)
InChIKeyYLFFZEQHDMFOEC-UHFFFAOYSA-N
XLogP0.59
TPSA162.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L 738167
CID 153986
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
(2R)-3-[(2-methylpyrazole-3-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45273600
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
2-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-piperidyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165399
5-ethyl-2-{1-[(4-fluorophenyl)sulfonyl]-4-piperidyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165412
6-methyl-4-oxo-N-(4-sulfamoylphenethyl)-4,5-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 76146411
5-benzyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798089
N-{2-[(4-methylphenyl)sulfonyl]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50971229
2-{1-[(2,4-dimethylphenyl)sulfonyl]-4-piperidyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 53165392
N~1~-(4-{[4-(4-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidino]sulfonyl}phenyl)propanamide
CID 53165395
N~1~-(4-{[4-(5-methyl-4-oxo-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)piperidino]sulfonyl}phenyl)acetamide
CID 53165401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid (CID 22991813) is 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)NC(CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
The InChIKey is YLFFZEQHDMFOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid?
2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid has a molecular weight of 546.65 g/mol, XLogP of 0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-3-[[4-oxo-5-(2-piperidin-4-ylethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22991813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).