(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide

C22H29N3O4S — CID 11524821

IUPAC(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCN(C)c1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)c1
InChIInChI=1S/C22H29N3O4S/c1-24(2)16-7-3-6-15(14-16)18-9-4-12-25(18)22(29)20(27)19(26)21(28)23-11-10-17-8-5-13-30-17/h3,5-8,13-14,18-20,26-27H,4,9-12H2,1-2H3,(H,23,28)/t18?,19-,20-/m1/s1
InChIKeyLYVWDELEASGECE-FXJNCMGBSA-N
MW431.56 g/mol
LogP1.56
Rot. Bonds8

About (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide

(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (PubChem CID 11524821) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
PubChem CID11524821
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
SMILESCN(C)c1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)c1
InChIInChI=1S/C22H29N3O4S/c1-24(2)16-7-3-6-15(14-16)18-9-4-12-25(18)22(29)20(27)19(26)21(28)23-11-10-17-8-5-13-30-17/h3,5-8,13-14,18-20,26-27H,4,9-12H2,1-2H3,(H,23,28)/t18?,19-,20-/m1/s1
InChIKeyLYVWDELEASGECE-FXJNCMGBSA-N
XLogP1.56
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The IUPAC name of (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide (CID 11524821) is (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The canonical SMILES for (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is CN(C)c1cccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cccs2)c1.
What is the InChIKey of (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
The InChIKey is LYVWDELEASGECE-FXJNCMGBSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-24(2)16-7-3-6-15(14-16)18-9-4-12-25(18)22(29)20(27)19(26)21(28)23-11-10-17-8-5-13-30-17/h3,5-8,13-14,18-20,26-27H,4,9-12H2,1-2H3,(H,23,28)/t18?,19-,20-/m1/s1.
What are the key properties of (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide?
(2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide has a molecular weight of 431.56 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 11524821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).