(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide

C32H40N2O5S — CID 70329865

IUPAC(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC2CC(Cc3ccccc3)=CS2)CC1
InChIInChI=1S/C32H40N2O5S/c1-2-9-27(35)32(25-12-7-4-8-13-25)15-18-34(19-16-32)31(39)29(37)28(36)30(38)33-17-14-26-21-24(22-40-26)20-23-10-5-3-6-11-23/h3-8,10-13,22,26,28-29,36-37H,2,9,14-21H2,1H3,(H,33,38)/t26?,28-,29-/m1/s1
InChIKeyUFJWTKMIRGEZLM-UDBPPPDTSA-N
MW564.75 g/mol
LogP3.78
Rot. Bonds12

About (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70329865) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
PubChem CID70329865
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC Name(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC2CC(Cc3ccccc3)=CS2)CC1
InChIInChI=1S/C32H40N2O5S/c1-2-9-27(35)32(25-12-7-4-8-13-25)15-18-34(19-16-32)31(39)29(37)28(36)30(38)33-17-14-26-21-24(22-40-26)20-23-10-5-3-6-11-23/h3-8,10-13,22,26,28-29,36-37H,2,9,14-21H2,1H3,(H,33,38)/t26?,28-,29-/m1/s1
InChIKeyUFJWTKMIRGEZLM-UDBPPPDTSA-N
XLogP3.78
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide (CID 70329865) is (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide is CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCC2CC(Cc3ccccc3)=CS2)CC1.
What is the InChIKey of (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is UFJWTKMIRGEZLM-UDBPPPDTSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-2-9-27(35)32(25-12-7-4-8-13-25)15-18-34(19-16-32)31(39)29(37)28(36)30(38)33-17-14-26-21-24(22-40-26)20-23-10-5-3-6-11-23/h3-8,10-13,22,26,28-29,36-37H,2,9,14-21H2,1H3,(H,33,38)/t26?,28-,29-/m1/s1.
What are the key properties of (2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[2-(4-benzyl-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 564.75 g/mol, XLogP of 3.78, 12 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-2,3-dihydrothiophen-2-yl)ethyl]-4-(4-butanoyl-4-phenylpiperidin-1-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70329865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).