methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate

C29H39N5O5S — CID 70848521

About methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 70848521) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
• PubChem CID: 70848521
• Molecular Formula: C29H39N5O5S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.27
• IUPAC Name: methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc([C@H](C)NC(=O)c2nc(-c3csc([C@@H](NC(=C(C)C)C4CCCCC4)C(C)C)n3)oc2C)n1
• InChI: InChI=1S/C29H39N5O5S/c1-15(2)22(19-11-9-8-10-12-19)33-23(16(3)4)28-32-21(14-40-28)27-34-24(18(6)39-27)25(35)30-17(5)26-31-20(13-38-26)29(36)37-7/h13-14,16-17,19,23,33H,8-12H2,1-7H3,(H,30,35)/t17-,23-/m0/s1
• InChIKey: NZVSHHNXGBWLGQ-SBUREZEXSA-N
• XLogP: 6.53
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate (CID 70848521) is methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc([C@H](C)NC(=O)c2nc(-c3csc([C@@H](NC(=C(C)C)C4CCCCC4)C(C)C)n3)oc2C)n1.

What is the InChIKey of methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?

The InChIKey is NZVSHHNXGBWLGQ-SBUREZEXSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-15(2)22(19-11-9-8-10-12-19)33-23(16(3)4)28-32-21(14-40-28)27-34-24(18(6)39-27)25(35)30-17(5)26-31-20(13-38-26)29(36)37-7/h13-14,16-17,19,23,33H,8-12H2,1-7H3,(H,30,35)/t17-,23-/m0/s1.

What are the key properties of methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate?

methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-1-[[2-[2-[(1S)-1-[(1-cyclohexyl-2-methylprop-1-enyl)amino]-2-methylpropyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70848521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).