5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C26H29N5O3 — CID 93332492

IUPAC5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H29N5O3/c1-18(21-12-7-4-8-13-21)27-24(32)19(2)28-25(33)22-16-23-26(34)30(14-9-15-31(23)29-22)17-20-10-5-3-6-11-20/h3-8,10-13,16,18-19H,9,14-15,17H2,1-2H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
InChIKeyUWEMQJPDODEBFK-OALUTQOASA-N
MW459.55 g/mol
LogP2.92
Rot. Bonds7

About 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 93332492) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID93332492
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H29N5O3/c1-18(21-12-7-4-8-13-21)27-24(32)19(2)28-25(33)22-16-23-26(34)30(14-9-15-31(23)29-22)17-20-10-5-3-6-11-20/h3-8,10-13,16,18-19H,9,14-15,17H2,1-2H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1
InChIKeyUWEMQJPDODEBFK-OALUTQOASA-N
XLogP2.92
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

5-benzyl-4-oxo-N-(1-phenylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077090
5-benzyl-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049845
N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46050001
5-[(4-fluorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049797
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-5-[(4-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049665
5-benzyl-4-oxo-N-propyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50798056
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 93332426
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 46049995
N-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]-5-[(4-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42854942
5-[(4-methylphenyl)methyl]-4-oxo-N-[(2R)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 92986873
N-butan-2-yl-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50797863
N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 42855098

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 93332492) is 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is UWEMQJPDODEBFK-OALUTQOASA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18(21-12-7-4-8-13-21)27-24(32)19(2)28-25(33)22-16-23-26(34)30(14-9-15-31(23)29-22)17-20-10-5-3-6-11-20/h3-8,10-13,16,18-19H,9,14-15,17H2,1-2H3,(H,27,32)(H,28,33)/t18-,19-/m0/s1.
What are the key properties of 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-oxo-N-[(2S)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 93332492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).