(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C23H23N7O7 — CID 14977756

IUPAC(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2CN3CC(C#N)=C(C(=O)O)N3C2=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C23H23N7O7/c1-2-27-8-9-29(21(34)20(27)33)23(37)26-16(13-6-4-3-5-7-13)18(31)25-15-12-28-11-14(10-24)17(22(35)36)30(28)19(15)32/h3-7,15-16H,2,8-9,11-12H2,1H3,(H,25,31)(H,26,37)(H,35,36)/t15-,16+/m0/s1
InChIKeyGLRZMHSCETXXBO-JKSUJKDBSA-N
MW509.48 g/mol
LogP-1.45
Rot. Bonds6

About (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 14977756) has the molecular formula C23H23N7O7 and a molecular weight of 509.48 g/mol. Its IUPAC name is (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
PubChem CID14977756
Molecular FormulaC23H23N7O7
Molecular Weight509.48 g/mol
Exact Mass509.17
IUPAC Name(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
SMILESCCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2CN3CC(C#N)=C(C(=O)O)N3C2=O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C23H23N7O7/c1-2-27-8-9-29(21(34)20(27)33)23(37)26-16(13-6-4-3-5-7-13)18(31)25-15-12-28-11-14(10-24)17(22(35)36)30(28)19(15)32/h3-7,15-16H,2,8-9,11-12H2,1H3,(H,25,31)(H,26,37)(H,35,36)/t15-,16+/m0/s1
InChIKeyGLRZMHSCETXXBO-JKSUJKDBSA-N
XLogP-1.45
TPSA183.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The IUPAC name of (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 14977756) is (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.
What is the SMILES notation for (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The canonical SMILES for (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2CN3CC(C#N)=C(C(=O)O)N3C2=O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
The InChIKey is GLRZMHSCETXXBO-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23N7O7/c1-2-27-8-9-29(21(34)20(27)33)23(37)26-16(13-6-4-3-5-7-13)18(31)25-15-12-28-11-14(10-24)17(22(35)36)30(28)19(15)32/h3-7,15-16H,2,8-9,11-12H2,1H3,(H,25,31)(H,26,37)(H,35,36)/t15-,16+/m0/s1.
What are the key properties of (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?
(2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 509.48 g/mol, XLogP of -1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-cyano-2-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14977756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).