4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C33H37N5O4S — CID 98092249

About 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98092249) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98092249
• Molecular Formula: C33H37N5O4S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1
• InChI: InChI=1S/C33H37N5O4S/c1-20-14-15-21(2)25(18-20)38(29(26-17-16-22(3)42-26)32(40)35-19-23-10-6-4-7-11-23)33(41)30-27(34)28(37-43-30)31(39)36-24-12-8-5-9-13-24/h4,6-7,10-11,14-18,24,29H,5,8-9,12-13,19,34H2,1-3H3,(H,35,40)(H,36,39)/t29-/m0/s1
• InChIKey: GEGHVGMFOQNOBC-LJAQVGFWSA-N
• XLogP: 6.01
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 98092249) is 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@H](C(=O)NCc2ccccc2)c2ccc(C)o2)c1.

What is the InChIKey of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is GEGHVGMFOQNOBC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-20-14-15-21(2)25(18-20)38(29(26-17-16-22(3)42-26)32(40)35-19-23-10-6-4-7-11-23)33(41)30-27(34)28(37-43-30)31(39)36-24-12-8-5-9-13-24/h4,6-7,10-11,14-18,24,29H,5,8-9,12-13,19,34H2,1-3H3,(H,35,40)(H,36,39)/t29-/m0/s1.

What are the key properties of 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 599.76 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-[(1S)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98092249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).