8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid

C40H47N5O10S — CID 58427777

About 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid

8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid (PubChem CID 58427777) has the molecular formula C40H47N5O10S and a molecular weight of 789.91 g/mol. Its IUPAC name is 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
• PubChem CID: 58427777
• Molecular Formula: C40H47N5O10S
• Molecular Weight: 789.91 g/mol
• Exact Mass: 789.30
• IUPAC Name: 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid
• SMILES: Cc1nc2ccc(CC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)OCc3ccccc3)CC(C)C)Cc3cnc[nH]3)cc2s1
• InChI: InChI=1S/C40H47N5O10S/c1-23(2)13-27(18-38(52)55-21-25-7-5-4-6-8-25)39(53)44-30(11-12-36(48)49)34(47)17-28(16-29-20-41-22-42-29)40(54)45-32(19-37(50)51)33(46)14-26-9-10-31-35(15-26)56-24(3)43-31/h4-10,15,20,22-23,27-28,30,32H,11-14,16-19,21H2,1-3H3,(H,41,42)(H,44,53)(H,45,54)(H,48,49)(H,50,51)
• InChIKey: BKDRHYJBONFNRK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 234.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.91
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?

The IUPAC name of 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid (CID 58427777) is 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid.

What is the SMILES notation for 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?

The canonical SMILES for 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid is Cc1nc2ccc(CC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)OCc3ccccc3)CC(C)C)Cc3cnc[nH]3)cc2s1.

What is the InChIKey of 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?

The InChIKey is BKDRHYJBONFNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O10S/c1-23(2)13-27(18-38(52)55-21-25-7-5-4-6-8-25)39(53)44-30(11-12-36(48)49)34(47)17-28(16-29-20-41-22-42-29)40(54)45-32(19-37(50)51)33(46)14-26-9-10-31-35(15-26)56-24(3)43-31/h4-10,15,20,22-23,27-28,30,32H,11-14,16-19,21H2,1-3H3,(H,41,42)(H,44,53)(H,45,54)(H,48,49)(H,50,51).

What are the key properties of 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid?

8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid has a molecular weight of 789.91 g/mol, XLogP of 4.36, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-carboxy-4-(2-methyl-1,3-benzothiazol-6-yl)-3-oxobutan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-4-[[4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-5,8-dioxooctanoic acid is sourced from PubChem (CID 58427777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).