[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid

C29H36N8O5S — CID 146257368

About [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 146257368) has the molecular formula C29H36N8O5S and a molecular weight of 608.73 g/mol. Its IUPAC name is [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 146257368
• Molecular Formula: C29H36N8O5S
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.25
• IUPAC Name: [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: C[C@@H]1N=C(N2CCN(C(=O)[C@H](NC(=O)O)C3CCC(N=[N+]=[N-])CC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C29H36N8O5S/c1-18-25(20-6-3-2-4-7-20)42-28(32-18)36-13-14-37(23(17-36)26(38)31-16-22-8-5-15-43-22)27(39)24(33-29(40)41)19-9-11-21(12-10-19)34-35-30/h2-8,15,18-19,21,23-25,33H,9-14,16-17H2,1H3,(H,31,38)(H,40,41)/t18-,19?,21?,23-,24+,25+/m0/s1
• InChIKey: VPTKURSMFYYYNA-HVRDSLBISA-N
• XLogP: 3.90
• TPSA: 172.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 146257368) is [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid is C[C@@H]1N=C(N2CCN(C(=O)[C@H](NC(=O)O)C3CCC(N=[N+]=[N-])CC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1.

What is the InChIKey of [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is VPTKURSMFYYYNA-HVRDSLBISA-N. The full InChI is InChI=1S/C29H36N8O5S/c1-18-25(20-6-3-2-4-7-20)42-28(32-18)36-13-14-37(23(17-36)26(38)31-16-22-8-5-15-43-22)27(39)24(33-29(40)41)19-9-11-21(12-10-19)34-35-30/h2-8,15,18-19,21,23-25,33H,9-14,16-17H2,1H3,(H,31,38)(H,40,41)/t18-,19?,21?,23-,24+,25+/m0/s1.

What are the key properties of [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid?

[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 608.73 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 146257368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).