(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C17H23N3O5 — CID 88870944

IUPAC(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCOC1=C(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)C=CCC1
InChIInChI=1S/C17H23N3O5/c1-25-14-7-3-2-5-12(14)16(23)19-11-15(22)20-9-4-6-13(20)17(24)18-8-10-21/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,18,24)(H,19,23)/t13-/m0/s1
InChIKeyNOAOIWJGZIXTER-ZDUSSCGKSA-N
MW349.39 g/mol
LogP-0.34
Rot. Bonds7

About (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88870944) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88870944
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCOC1=C(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)C=CCC1
InChIInChI=1S/C17H23N3O5/c1-25-14-7-3-2-5-12(14)16(23)19-11-15(22)20-9-4-6-13(20)17(24)18-8-10-21/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,18,24)(H,19,23)/t13-/m0/s1
InChIKeyNOAOIWJGZIXTER-ZDUSSCGKSA-N
XLogP-0.34
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88984985
(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985013
(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985029
N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]-2-methoxycyclohexa-1,5-diene-1-carboxamide
CID 88985046
(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 88985102
(4Z)-4-(1-aminobut-3-en-2-ylidene)-1-(2,6-dioxopiperidin-3-yl)-3-methylidene-5-oxopyrrolidine-2-carbaldehyde
CID 142156229
N-[(5-ethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-formylpyrrolidine-2-carboxamide
CID 146357931
Benzoyl-[1-(methylamino)-1,5-dioxopentan-2-yl]azanide;ethane;yttrium
CID 153544304
1-[2-[(4-methoxycyclohexa-2,4-diene-1-carbonyl)amino]propanoyl]-N-(1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 157367786
ethane;N-methyl-2-[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]-5-oxopentanamide
CID 166132621
6-formyl-N,2-dimethyl-N-[1-(methylamino)-1-oxohex-5-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 166736597

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88870944) is (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is COC1=C(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)C=CCC1.
What is the InChIKey of (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is NOAOIWJGZIXTER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-25-14-7-3-2-5-12(14)16(23)19-11-15(22)20-9-4-6-13(20)17(24)18-8-10-21/h2,5,10,13H,3-4,6-9,11H2,1H3,(H,18,24)(H,19,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 349.39 g/mol, XLogP of -0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-methoxycyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88870944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).