(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

C26H29N3O4S — CID 46229838

IUPAC(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C26H29N3O4S/c30-23(24(31)26(33)29-15-7-12-21(29)19-10-5-2-6-11-19)25(32)27-14-13-22-28-20(17-34-22)16-18-8-3-1-4-9-18/h1-6,8-11,17,21,23-24,30-31H,7,12-16H2,(H,27,32)/t21?,23-,24-/m1/s1
InChIKeySHZDQGUSESIWNW-MXNGKVSJSA-N
MW479.60 g/mol
LogP2.48
Rot. Bonds9

About (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide

(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (PubChem CID 46229838) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
PubChem CID46229838
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide
SMILESO=C(NCCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIInChI=1S/C26H29N3O4S/c30-23(24(31)26(33)29-15-7-12-21(29)19-10-5-2-6-11-19)25(32)27-14-13-22-28-20(17-34-22)16-18-8-3-1-4-9-18/h1-6,8-11,17,21,23-24,30-31H,7,12-16H2,(H,27,32)/t21?,23-,24-/m1/s1
InChIKeySHZDQGUSESIWNW-MXNGKVSJSA-N
XLogP2.48
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The IUPAC name of (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide (CID 46229838) is (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The canonical SMILES for (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is O=C(NCCc1nc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1.
What is the InChIKey of (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
The InChIKey is SHZDQGUSESIWNW-MXNGKVSJSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-23(24(31)26(33)29-15-7-12-21(29)19-10-5-2-6-11-19)25(32)27-14-13-22-28-20(17-34-22)16-18-8-3-1-4-9-18/h1-6,8-11,17,21,23-24,30-31H,7,12-16H2,(H,27,32)/t21?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide?
(2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide has a molecular weight of 479.60 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(4-benzyl-1,3-thiazol-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 46229838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).