(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C45H38Cl2N4O6S3 — CID 87391069

About (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87391069) has the molecular formula C45H38Cl2N4O6S3 and a molecular weight of 897.93 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 87391069
• Molecular Formula: C45H38Cl2N4O6S3
• Molecular Weight: 897.93 g/mol
• Exact Mass: 896.13
• IUPAC Name: (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
• SMILES: CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccccc2)cs1.O=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1
• InChI: InChI=1S/C27H24N2O3S.C18H14Cl2N2O3S2/c1-29(26(32)21(17-25(30)31)16-19-10-4-2-5-11-19)27-28-24(18-33-27)23-15-9-8-14-22(23)20-12-6-3-7-13-20;19-14-8-12(16(20)27-14)13-9-26-18(21-13)22-17(25)11(7-15(23)24)6-10-4-2-1-3-5-10/h2-15,18,21H,16-17H2,1H3,(H,30,31);1-5,8-9,11H,6-7H2,(H,23,24)(H,21,22,25)/t21-;11-/m11/s1
• InChIKey: GWUVXGFFHQKZJQ-NTCYTKTNSA-N
• XLogP: 11.22
• TPSA: 149.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.93
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 87391069) is (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccccc2)cs1.O=C(O)C[C@@H](Cc1ccccc1)C(=O)Nc1nc(-c2cc(Cl)sc2Cl)cs1.

What is the InChIKey of (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GWUVXGFFHQKZJQ-NTCYTKTNSA-N. The full InChI is InChI=1S/C27H24N2O3S.C18H14Cl2N2O3S2/c1-29(26(32)21(17-25(30)31)16-19-10-4-2-5-11-19)27-28-24(18-33-27)23-15-9-8-14-22(23)20-12-6-3-7-13-20;19-14-8-12(16(20)27-14)13-9-26-18(21-13)22-17(25)11(7-15(23)24)6-10-4-2-1-3-5-10/h2-15,18,21H,16-17H2,1H3,(H,30,31);1-5,8-9,11H,6-7H2,(H,23,24)(H,21,22,25)/t21-;11-/m11/s1.

What are the key properties of (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 897.93 g/mol, XLogP of 11.22, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-benzyl-4-[[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;(3R)-3-benzyl-4-[methyl-[4-(2-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87391069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).