(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C25H35N3O6 — CID 59730823

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1C)C(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-6-33-24-17(14-19(29)34-24)26-22(31)18-12-9-13-28(18)23(32)20(25(3,4)5)27-21(30)16-11-8-7-10-15(16)2/h7-8,10-11,17-18,20,24H,6,9,12-14H2,1-5H3,(H,26,31)(H,27,30)/t17-,18-,20+,24+/m0/s1
InChIKeyNBJRECHEHIRAMH-YYTKYJTOSA-N
MW473.57 g/mol
LogP1.92
Rot. Bonds7

About (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59730823) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID59730823
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1C)C(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-6-33-24-17(14-19(29)34-24)26-22(31)18-12-9-13-28(18)23(32)20(25(3,4)5)27-21(30)16-11-8-7-10-15(16)2/h7-8,10-11,17-18,20,24H,6,9,12-14H2,1-5H3,(H,26,31)(H,27,30)/t17-,18-,20+,24+/m0/s1
InChIKeyNBJRECHEHIRAMH-YYTKYJTOSA-N
XLogP1.92
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 59730823) is (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccccc1C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NBJRECHEHIRAMH-YYTKYJTOSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-6-33-24-17(14-19(29)34-24)26-22(31)18-12-9-13-28(18)23(32)20(25(3,4)5)27-21(30)16-11-8-7-10-15(16)2/h7-8,10-11,17-18,20,24H,6,9,12-14H2,1-5H3,(H,26,31)(H,27,30)/t17-,18-,20+,24+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59730823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).