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

C27H30N6O3S — CID 40616739

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

4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40616739) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40616739
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1
• InChI: InChI=1S/C27H30N6O3S/c1-5-27(3,4)31-25(35)22(18-14-30-19-9-7-6-8-17(18)19)33(16-12-10-15(2)11-13-16)26(36)23-20(28)21(24(29)34)32-37-23/h6-14,22,30H,5,28H2,1-4H3,(H2,29,34)(H,31,35)/t22-/m0/s1
• InChIKey: GWTOUEQDWQMALK-QFIPXVFZSA-N
• XLogP: 4.31
• TPSA: 147.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40616739) is 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1.

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

The InChIKey is GWTOUEQDWQMALK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-5-27(3,4)31-25(35)22(18-14-30-19-9-7-6-8-17(18)19)33(16-12-10-15(2)11-13-16)26(36)23-20(28)21(24(29)34)32-37-23/h6-14,22,30H,5,28H2,1-4H3,(H2,29,34)(H,31,35)/t22-/m0/s1.

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

4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 518.64 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40616739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).