(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide

C23H28N4O5 — CID 100951099

IUPAC(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOC(OC)c1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NN)c2ccccc2)cc1
InChIInChI=1S/C23H28N4O5/c1-31-23(32-2)17-12-10-16(11-13-17)22(30)27-14-6-9-18(27)20(28)25-19(21(29)26-24)15-7-4-3-5-8-15/h3-5,7-8,10-13,18-19,23H,6,9,14,24H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-/m0/s1
InChIKeyDGPLMEFWIHXJAE-OALUTQOASA-N
MW440.50 g/mol
LogP1.43
Rot. Bonds8

About (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 100951099) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID100951099
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESCOC(OC)c1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NN)c2ccccc2)cc1
InChIInChI=1S/C23H28N4O5/c1-31-23(32-2)17-12-10-16(11-13-17)22(30)27-14-6-9-18(27)20(28)25-19(21(29)26-24)15-7-4-3-5-8-15/h3-5,7-8,10-13,18-19,23H,6,9,14,24H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-/m0/s1
InChIKeyDGPLMEFWIHXJAE-OALUTQOASA-N
XLogP1.43
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide (CID 100951099) is (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide is COC(OC)c1ccc(C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NN)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is DGPLMEFWIHXJAE-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N4O5/c1-31-23(32-2)17-12-10-16(11-13-17)22(30)27-14-6-9-18(27)20(28)25-19(21(29)26-24)15-7-4-3-5-8-15/h3-5,7-8,10-13,18-19,23H,6,9,14,24H2,1-2H3,(H,25,28)(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(dimethoxymethyl)benzoyl]-N-[(1S)-2-hydrazinyl-2-oxo-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 100951099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).