3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C30H34N4O5S — CID 21042870

About 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 21042870) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 21042870
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc3c2CCN3)C1C(=O)NCc1ccco1
• InChI: InChI=1S/C30H34N4O5S/c1-30(2)26(28(37)32-17-20-10-7-15-39-20)34(18-40-30)29(38)25(35)24(16-19-8-4-3-5-9-19)33-27(36)22-11-6-12-23-21(22)13-14-31-23/h3-12,15,24-26,31,35H,13-14,16-18H2,1-2H3,(H,32,37)(H,33,36)
• InChIKey: IBGHHCSVEOMXNW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 123.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 21042870) is 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CC1(C)SCN(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cccc3c2CCN3)C1C(=O)NCc1ccco1.

What is the InChIKey of 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is IBGHHCSVEOMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-30(2)26(28(37)32-17-20-10-7-15-39-20)34(18-40-30)29(38)25(35)24(16-19-8-4-3-5-9-19)33-27(36)22-11-6-12-23-21(22)13-14-31-23/h3-12,15,24-26,31,35H,13-14,16-18H2,1-2H3,(H,32,37)(H,33,36).

What are the key properties of 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 21042870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).