(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine

C27H37ClN4O4S2 — CID 143155052

IUPAC(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine
SMILESCC.CCNc1nccs1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C20H23ClN2O4S.C5H8N2S.C2H6/c21-16-6-2-1-5-14(16)9-13-10-15(28-12-13)11-22-19(26)17(24)18(25)20(27)23-7-3-4-8-23;1-2-6-5-7-3-4-8-5;1-2/h1-2,5-6,10,12,17-18,24-25H,3-4,7-9,11H2,(H,22,26);3-4H,2H2,1H3,(H,6,7);1-2H3/t17-,18-;;/m1../s1
InChIKeyICDXHXOJIHXZHD-RKDOVGOJSA-N
MW581.20 g/mol
LogP4.55
Rot. Bonds9

About (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine

(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine (PubChem CID 143155052) has the molecular formula C27H37ClN4O4S2 and a molecular weight of 581.20 g/mol. Its IUPAC name is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine
PubChem CID143155052
Molecular FormulaC27H37ClN4O4S2
Molecular Weight581.20 g/mol
Exact Mass580.19
IUPAC Name(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine
SMILESCC.CCNc1nccs1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1
InChIInChI=1S/C20H23ClN2O4S.C5H8N2S.C2H6/c21-16-6-2-1-5-14(16)9-13-10-15(28-12-13)11-22-19(26)17(24)18(25)20(27)23-7-3-4-8-23;1-2-6-5-7-3-4-8-5;1-2/h1-2,5-6,10,12,17-18,24-25H,3-4,7-9,11H2,(H,22,26);3-4H,2H2,1H3,(H,6,7);1-2H3/t17-,18-;;/m1../s1
InChIKeyICDXHXOJIHXZHD-RKDOVGOJSA-N
XLogP4.55
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.20
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine?
The IUPAC name of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine (CID 143155052) is (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine is CC.CCNc1nccs1.O=C(NCc1cc(Cc2ccccc2Cl)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1.
What is the InChIKey of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine?
The InChIKey is ICDXHXOJIHXZHD-RKDOVGOJSA-N. The full InChI is InChI=1S/C20H23ClN2O4S.C5H8N2S.C2H6/c21-16-6-2-1-5-14(16)9-13-10-15(28-12-13)11-22-19(26)17(24)18(25)20(27)23-7-3-4-8-23;1-2-6-5-7-3-4-8-5;1-2/h1-2,5-6,10,12,17-18,24-25H,3-4,7-9,11H2,(H,22,26);3-4H,2H2,1H3,(H,6,7);1-2H3/t17-,18-;;/m1../s1.
What are the key properties of (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine?
(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine has a molecular weight of 581.20 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;ethane;N-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 143155052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).