[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C30H30N4O6S — CID 2106075

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H30N4O6S/c1-20-27(29(36)34(32(20)3)25-11-5-4-6-12-25)31-28(35)21(2)40-30(37)23-13-15-26(16-14-23)41(38,39)33-18-17-22-9-7-8-10-24(22)19-33/h4-16,21H,17-19H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyPKUXEJQLRAYYHY-NRFANRHFSA-N
MW574.66 g/mol
LogP3.42
Rot. Bonds7

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2106075) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
PubChem CID2106075
Molecular FormulaC30H30N4O6S
Molecular Weight574.66 g/mol
Exact Mass574.19
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H30N4O6S/c1-20-27(29(36)34(32(20)3)25-11-5-4-6-12-25)31-28(35)21(2)40-30(37)23-13-15-26(16-14-23)41(38,39)33-18-17-22-9-7-8-10-24(22)19-33/h4-16,21H,17-19H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyPKUXEJQLRAYYHY-NRFANRHFSA-N
XLogP3.42
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 23856442
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromobenzoate
CID 41022172
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23800180
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 19258218
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2438067
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2106075) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
The InChIKey is PKUXEJQLRAYYHY-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-20-27(29(36)34(32(20)3)25-11-5-4-6-12-25)31-28(35)21(2)40-30(37)23-13-15-26(16-14-23)41(38,39)33-18-17-22-9-7-8-10-24(22)19-33/h4-16,21H,17-19H2,1-3H3,(H,31,35)/t21-/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 574.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2106075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).