(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C18H25N3O5 — CID 88985029

IUPAC(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCOC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1C
InChIInChI=1S/C18H25N3O5/c1-12-13(5-3-7-15(12)26-2)17(24)20-11-16(23)21-9-4-6-14(21)18(25)19-8-10-22/h3,5,10,14-15H,4,6-9,11H2,1-2H3,(H,19,25)(H,20,24)/t14-,15?/m0/s1
InChIKeyNOVHTQYIWJVHOC-MLCCFXAWSA-N
MW363.41 g/mol
LogP-0.30
Rot. Bonds7

About (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88985029) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88985029
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCOC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1C
InChIInChI=1S/C18H25N3O5/c1-12-13(5-3-7-15(12)26-2)17(24)20-11-16(23)21-9-4-6-14(21)18(25)19-8-10-22/h3,5,10,14-15H,4,6-9,11H2,1-2H3,(H,19,25)(H,20,24)/t14-,15?/m0/s1
InChIKeyNOVHTQYIWJVHOC-MLCCFXAWSA-N
XLogP-0.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88985029) is (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is COC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1C.
What is the InChIKey of (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is NOVHTQYIWJVHOC-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-13(5-3-7-15(12)26-2)17(24)20-11-16(23)21-9-4-6-14(21)18(25)19-8-10-22/h3,5,10,14-15H,4,6-9,11H2,1-2H3,(H,19,25)(H,20,24)/t14-,15?/m0/s1.
What are the key properties of (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 363.41 g/mol, XLogP of -0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-methoxy-2-methylcyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88985029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).