2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid

C25H28ClN3O6S2 — CID 143479269

IUPAC2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
SMILESCC1([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2cc(Cc3ccccc3Cl)cs2)NC(C(=O)O)=CS1
InChIInChI=1S/C25H28ClN3O6S2/c1-25(28-18(13-37-25)24(34)35)19-7-4-8-29(19)23(33)21(31)20(30)22(32)27-11-16-10-14(12-36-16)9-15-5-2-3-6-17(15)26/h2-3,5-6,10,12-13,19-21,28,30-31H,4,7-9,11H2,1H3,(H,27,32)(H,34,35)/t19-,20-,21-,25?/m1/s1
InChIKeyDCKGXIGSZOIQBD-FDBHIMERSA-N
MW566.10 g/mol
LogP2.30
Rot. Bonds9

About 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid

2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid (PubChem CID 143479269) has the molecular formula C25H28ClN3O6S2 and a molecular weight of 566.10 g/mol. Its IUPAC name is 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
PubChem CID143479269
Molecular FormulaC25H28ClN3O6S2
Molecular Weight566.10 g/mol
Exact Mass565.11
IUPAC Name2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
SMILESCC1([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2cc(Cc3ccccc3Cl)cs2)NC(C(=O)O)=CS1
InChIInChI=1S/C25H28ClN3O6S2/c1-25(28-18(13-37-25)24(34)35)19-7-4-8-29(19)23(33)21(31)20(30)22(32)27-11-16-10-14(12-36-16)9-15-5-2-3-6-17(15)26/h2-3,5-6,10,12-13,19-21,28,30-31H,4,7-9,11H2,1H3,(H,27,32)(H,34,35)/t19-,20-,21-,25?/m1/s1
InChIKeyDCKGXIGSZOIQBD-FDBHIMERSA-N
XLogP2.30
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid (CID 143479269) is 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid is CC1([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)NCc2cc(Cc3ccccc3Cl)cs2)NC(C(=O)O)=CS1.
What is the InChIKey of 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
The InChIKey is DCKGXIGSZOIQBD-FDBHIMERSA-N. The full InChI is InChI=1S/C25H28ClN3O6S2/c1-25(28-18(13-37-25)24(34)35)19-7-4-8-29(19)23(33)21(31)20(30)22(32)27-11-16-10-14(12-36-16)9-15-5-2-3-6-17(15)26/h2-3,5-6,10,12-13,19-21,28,30-31H,4,7-9,11H2,1H3,(H,27,32)(H,34,35)/t19-,20-,21-,25?/m1/s1.
What are the key properties of 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid?
2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid has a molecular weight of 566.10 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 143479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).