tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate

C30H34N6O6S — CID 139696363

IUPACtert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C#N)c2)C3=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34N6O6S/c1-20-9-11-23(12-10-20)43(40,41)34-25(29(39)42-30(2,3)4)18-32-27(37)24-16-26-28(38)35(13-6-14-36(26)33-24)19-22-8-5-7-21(15-22)17-31/h5,7-12,15-16,25,34H,6,13-14,18-19H2,1-4H3,(H,32,37)/t25-/m0/s1
InChIKeyHMELPCMGLPDASO-VWLOTQADSA-N
MW606.71 g/mol
LogP2.53
Rot. Bonds9

About tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate

tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 139696363) has the molecular formula C30H34N6O6S and a molecular weight of 606.71 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID139696363
Molecular FormulaC30H34N6O6S
Molecular Weight606.71 g/mol
Exact Mass606.23
IUPAC Nametert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C#N)c2)C3=O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H34N6O6S/c1-20-9-11-23(12-10-20)43(40,41)34-25(29(39)42-30(2,3)4)18-32-27(37)24-16-26-28(38)35(13-6-14-36(26)33-24)19-22-8-5-7-21(15-22)17-31/h5,7-12,15-16,25,34H,6,13-14,18-19H2,1-4H3,(H,32,37)/t25-/m0/s1
InChIKeyHMELPCMGLPDASO-VWLOTQADSA-N
XLogP2.53
TPSA163.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 139696363) is tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C#N)c2)C3=O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is HMELPCMGLPDASO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N6O6S/c1-20-9-11-23(12-10-20)43(40,41)34-25(29(39)42-30(2,3)4)18-32-27(37)24-16-26-28(38)35(13-6-14-36(26)33-24)19-22-8-5-7-21(15-22)17-31/h5,7-12,15-16,25,34H,6,13-14,18-19H2,1-4H3,(H,32,37)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate?
tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 606.71 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[5-[(3-cyanophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 139696363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).