3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid

C22H28N4O4 — CID 42854013

IUPAC3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid
SMILESCCC(C)N(CCC(=O)O)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H28N4O4/c1-3-16(2)25(13-10-20(27)28)21(29)18-14-19-22(30)24(11-7-12-26(19)23-18)15-17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,27,28)
InChIKeyAFMCJBIRVIXPTR-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.64
Rot. Bonds8

About 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid

3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid (PubChem CID 42854013) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid
PubChem CID42854013
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid
SMILESCCC(C)N(CCC(=O)O)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H28N4O4/c1-3-16(2)25(13-10-20(27)28)21(29)18-14-19-22(30)24(11-7-12-26(19)23-18)15-17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,27,28)
InChIKeyAFMCJBIRVIXPTR-UHFFFAOYSA-N
XLogP2.64
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid (CID 42854013) is 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid is CCC(C)N(CCC(=O)O)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O.
What is the InChIKey of 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid?
The InChIKey is AFMCJBIRVIXPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-16(2)25(13-10-20(27)28)21(29)18-14-19-22(30)24(11-7-12-26(19)23-18)15-17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid?
3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid has a molecular weight of 412.49 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzyl-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)-butan-2-ylamino]propanoic acid is sourced from PubChem (CID 42854013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).