4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

C29H36FN5O4S — CID 98091854

About 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98091854) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98091854
• Molecular Formula: C29H36FN5O4S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2F)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)o1
• InChI: InChI=1S/C29H36FN5O4S/c1-17-14-15-21(39-17)24(27(37)33-29(2,3)4)35(16-18-10-8-9-13-20(18)30)28(38)25-22(31)23(34-40-25)26(36)32-19-11-6-5-7-12-19/h8-10,13-15,19,24H,5-7,11-12,16,31H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1
• InChIKey: SOHMIUVGRXNABR-DEOSSOPVSA-N
• XLogP: 5.13
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.13
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-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 98091854) is 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

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

The canonical SMILES for 4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2F)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)o1.

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

The InChIKey is SOHMIUVGRXNABR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-17-14-15-21(39-17)24(27(37)33-29(2,3)4)35(16-18-10-8-9-13-20(18)30)28(38)25-22(31)23(34-40-25)26(36)32-19-11-6-5-7-12-19/h8-10,13-15,19,24H,5-7,11-12,16,31H2,1-4H3,(H,32,36)(H,33,37)/t24-/m0/s1.

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

4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 569.70 g/mol, XLogP of 5.13, 8 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-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-3-N-cyclohexyl-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98091854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).