(2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate

C54H78N4O9 — CID 159902389

About (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate

(2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate (PubChem CID 159902389) has the molecular formula C54H78N4O9 and a molecular weight of 927.24 g/mol. Its IUPAC name is (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate.

Molecular Properties

• Compound Name: (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate
• PubChem CID: 159902389
• Molecular Formula: C54H78N4O9
• Molecular Weight: 927.24 g/mol
• Exact Mass: 926.58
• IUPAC Name: (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate
• SMILES: CC(=O)N(CC1CCCC(OCc2nc(-c3ccc(C)cc3)oc2C)C1)[C@H](C(=O)O)C(C)C.Cc1ccc(-c2nc(COC3CCCC(CN[C@H](C(=O)OC(C)(C)C)C(C)C)C3)c(C)o2)cc1
• InChI: InChI=1S/C28H42N2O4.C26H36N2O5/c1-18(2)25(27(31)34-28(5,6)7)29-16-21-9-8-10-23(15-21)32-17-24-20(4)33-26(30-24)22-13-11-19(3)12-14-22;1-16(2)24(26(30)31)28(19(5)29)14-20-7-6-8-22(13-20)32-15-23-18(4)33-25(27-23)21-11-9-17(3)10-12-21/h11-14,18,21,23,25,29H,8-10,15-17H2,1-7H3;9-12,16,20,22,24H,6-8,13-15H2,1-5H3,(H,30,31)/t21?,23?,25-;20?,22?,24-/m00/s1
• InChIKey: NWDAUGLOKHRAAG-BEFGIQIHSA-N
• XLogP: 10.98
• TPSA: 166.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.24
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate?

The IUPAC name of (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate (CID 159902389) is (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate.

What is the SMILES notation for (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate?

The canonical SMILES for (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate is CC(=O)N(CC1CCCC(OCc2nc(-c3ccc(C)cc3)oc2C)C1)[C@H](C(=O)O)C(C)C.Cc1ccc(-c2nc(COC3CCCC(CN[C@H](C(=O)OC(C)(C)C)C(C)C)C3)c(C)o2)cc1.

What is the InChIKey of (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate?

The InChIKey is NWDAUGLOKHRAAG-BEFGIQIHSA-N. The full InChI is InChI=1S/C28H42N2O4.C26H36N2O5/c1-18(2)25(27(31)34-28(5,6)7)29-16-21-9-8-10-23(15-21)32-17-24-20(4)33-26(30-24)22-13-11-19(3)12-14-22;1-16(2)24(26(30)31)28(19(5)29)14-20-7-6-8-22(13-20)32-15-23-18(4)33-25(27-23)21-11-9-17(3)10-12-21/h11-14,18,21,23,25,29H,8-10,15-17H2,1-7H3;9-12,16,20,22,24H,6-8,13-15H2,1-5H3,(H,30,31)/t21?,23?,25-;20?,22?,24-/m00/s1.

What are the key properties of (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate?

(2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate has a molecular weight of 927.24 g/mol, XLogP of 10.98, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate is sourced from PubChem (CID 159902389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).