4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C25H28N6O4S — CID 40616737

About 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40616737) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40616737
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
• InChI: InChI=1S/C25H28N6O4S/c1-4-25(2,3)29-23(33)20(16-12-28-17-10-6-5-9-15(16)17)31(13-14-8-7-11-35-14)24(34)21-18(26)19(22(27)32)30-36-21/h5-12,20,28H,4,13,26H2,1-3H3,(H2,27,32)(H,29,33)/t20-/m0/s1
• InChIKey: NEGSOUSWQJDKJF-FQEVSTJZSA-N
• XLogP: 3.59
• TPSA: 160.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40616737) is 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N.

What is the InChIKey of 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is NEGSOUSWQJDKJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-4-25(2,3)29-23(33)20(16-12-28-17-10-6-5-9-15(16)17)31(13-14-8-7-11-35-14)24(34)21-18(26)19(22(27)32)30-36-21/h5-12,20,28H,4,13,26H2,1-3H3,(H2,27,32)(H,29,33)/t20-/m0/s1.

What are the key properties of 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-(furan-2-ylmethyl)-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40616737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).