(2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid

C32H33ClN4O8S2 — CID 134601687

About (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid

(2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid (PubChem CID 134601687) has the molecular formula C32H33ClN4O8S2 and a molecular weight of 701.22 g/mol. Its IUPAC name is (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid
• PubChem CID: 134601687
• Molecular Formula: C32H33ClN4O8S2
• Molecular Weight: 701.22 g/mol
• Exact Mass: 700.14
• IUPAC Name: (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid
• SMILES: COc1c(OCCC(C)C[C@H](NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)C(=O)O)cccc1-c1nc(CC(=O)NCC(=O)O)cs1
• InChI: InChI=1S/C32H33ClN4O8S2/c1-18(11-24(32(42)43)37-27(39)14-22-16-46-30(35-22)19-5-3-6-20(33)12-19)9-10-45-25-8-4-7-23(29(25)44-2)31-36-21(17-47-31)13-26(38)34-15-28(40)41/h3-8,12,16-18,24H,9-11,13-15H2,1-2H3,(H,34,38)(H,37,39)(H,40,41)(H,42,43)/t18?,24-/m0/s1
• InChIKey: XFFXKUQKJGFCDC-LUTIACGYSA-N
• XLogP: 4.95
• TPSA: 177.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.22
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid?

The IUPAC name of (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid (CID 134601687) is (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid.

What is the SMILES notation for (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid?

The canonical SMILES for (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid is COc1c(OCCC(C)C[C@H](NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)C(=O)O)cccc1-c1nc(CC(=O)NCC(=O)O)cs1.

What is the InChIKey of (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid?

The InChIKey is XFFXKUQKJGFCDC-LUTIACGYSA-N. The full InChI is InChI=1S/C32H33ClN4O8S2/c1-18(11-24(32(42)43)37-27(39)14-22-16-46-30(35-22)19-5-3-6-20(33)12-19)9-10-45-25-8-4-7-23(29(25)44-2)31-36-21(17-47-31)13-26(38)34-15-28(40)41/h3-8,12,16-18,24H,9-11,13-15H2,1-2H3,(H,34,38)(H,37,39)(H,40,41)(H,42,43)/t18?,24-/m0/s1.

What are the key properties of (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid?

(2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid has a molecular weight of 701.22 g/mol, XLogP of 4.95, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[4-[2-(carboxymethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methoxyphenoxy]-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 134601687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).