2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid

C35H34N4O7S — CID 10258757

About 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 10258757) has the molecular formula C35H34N4O7S and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 10258757
• Molecular Formula: C35H34N4O7S
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.21
• IUPAC Name: 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(NC(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)C(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cc1
• InChI: InChI=1S/C35H34N4O7S/c1-35(2,34(45)36-24-11-8-21(9-12-24)31-37-26(19-47-31)33(43)44)38-28(40)17-39-27-16-22(32(41)42)10-13-25(27)29(20-6-4-3-5-7-20)30(39)23-14-15-46-18-23/h8-16,18-20H,3-7,17H2,1-2H3,(H,36,45)(H,38,40)(H,41,42)(H,43,44)
• InChIKey: CPNIZUIKJKGDAK-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 163.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid (CID 10258757) is 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid is CC(C)(NC(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)C(=O)Nc1ccc(-c2nc(C(=O)O)cs2)cc1.

What is the InChIKey of 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is CPNIZUIKJKGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O7S/c1-35(2,34(45)36-24-11-8-21(9-12-24)31-37-26(19-47-31)33(43)44)38-28(40)17-39-27-16-22(32(41)42)10-13-25(27)29(20-6-4-3-5-7-20)30(39)23-14-15-46-18-23/h8-16,18-20H,3-7,17H2,1-2H3,(H,36,45)(H,38,40)(H,41,42)(H,43,44).

What are the key properties of 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid?

2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 654.75 g/mol, XLogP of 7.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10258757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).