(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C18H25N3O4 — CID 88985102

IUPAC(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC1=CCCC(C)=C1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C18H25N3O4/c1-12-5-3-6-13(2)16(12)18(25)20-11-15(23)21-9-4-7-14(21)17(24)19-8-10-22/h5,10,14H,3-4,6-9,11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1
InChIKeyCKVLNZBPWZLHMD-AWEZNQCLSA-N
MW347.42 g/mol
LogP0.47
Rot. Bonds6

About (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88985102) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88985102
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC1=CCCC(C)=C1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C18H25N3O4/c1-12-5-3-6-13(2)16(12)18(25)20-11-15(23)21-9-4-7-14(21)17(24)19-8-10-22/h5,10,14H,3-4,6-9,11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1
InChIKeyCKVLNZBPWZLHMD-AWEZNQCLSA-N
XLogP0.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88985102) is (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is CC1=CCCC(C)=C1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC=O.
What is the InChIKey of (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is CKVLNZBPWZLHMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-5-3-6-13(2)16(12)18(25)20-11-15(23)21-9-4-7-14(21)17(24)19-8-10-22/h5,10,14H,3-4,6-9,11H2,1-2H3,(H,19,24)(H,20,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2,6-dimethylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88985102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).