(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide

C28H32N2O4S — CID 11705898

IUPAC(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCc1ccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)cc1
InChIInChI=1S/C28H32N2O4S/c1-19-9-11-22(12-10-19)24-8-5-15-30(24)28(34)26(32)25(31)27(33)29-14-13-23-17-21(18-35-23)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,17-18,24-26,31-32H,5,8,13-16H2,1H3,(H,29,33)/t24?,25-,26-/m1/s1
InChIKeyWRMAXDMFOULVBZ-KPRFIHOGSA-N
MW492.64 g/mol
LogP3.39
Rot. Bonds9

About (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide

(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide (PubChem CID 11705898) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
PubChem CID11705898
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
SMILESCc1ccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)cc1
InChIInChI=1S/C28H32N2O4S/c1-19-9-11-22(12-10-19)24-8-5-15-30(24)28(34)26(32)25(31)27(33)29-14-13-23-17-21(18-35-23)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,17-18,24-26,31-32H,5,8,13-16H2,1H3,(H,29,33)/t24?,25-,26-/m1/s1
InChIKeyWRMAXDMFOULVBZ-KPRFIHOGSA-N
XLogP3.39
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide 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 (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide (CID 11705898) is (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide is Cc1ccc(C2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCCc2cc(Cc3ccccc3)cs2)cc1.
What is the InChIKey of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide?
The InChIKey is WRMAXDMFOULVBZ-KPRFIHOGSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-19-9-11-22(12-10-19)24-8-5-15-30(24)28(34)26(32)25(31)27(33)29-14-13-23-17-21(18-35-23)16-20-6-3-2-4-7-20/h2-4,6-7,9-12,17-18,24-26,31-32H,5,8,13-16H2,1H3,(H,29,33)/t24?,25-,26-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide?
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide has a molecular weight of 492.64 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 11705898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).