(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C19H26ClN3O4 — CID 88984985

IUPAC(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C19H26ClN3O4/c1-12(2)16(22-17(25)13-6-3-4-7-14(13)20)19(27)23-10-5-8-15(23)18(26)21-9-11-24/h3,6,11-12,15-16H,4-5,7-10H2,1-2H3,(H,21,26)(H,22,25)/t15-,16-/m0/s1
InChIKeyNFBPUPJZRBGQMM-HOTGVXAUSA-N
MW395.89 g/mol
LogP1.28
Rot. Bonds7

About (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88984985) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88984985
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C19H26ClN3O4/c1-12(2)16(22-17(25)13-6-3-4-7-14(13)20)19(27)23-10-5-8-15(23)18(26)21-9-11-24/h3,6,11-12,15-16H,4-5,7-10H2,1-2H3,(H,21,26)(H,22,25)/t15-,16-/m0/s1
InChIKeyNFBPUPJZRBGQMM-HOTGVXAUSA-N
XLogP1.28
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88984985) is (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)C1=C(Cl)CCC=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is NFBPUPJZRBGQMM-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-12(2)16(22-17(25)13-6-3-4-7-14(13)20)19(27)23-10-5-8-15(23)18(26)21-9-11-24/h3,6,11-12,15-16H,4-5,7-10H2,1-2H3,(H,21,26)(H,22,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3-methylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88984985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).