tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H47N3O6 — CID 57172457

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57172457) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 57172457
• Molecular Formula: C27H47N3O6
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.35
• IUPAC Name: tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CCCC(C(=O)N[C@@H]1CN(CC)C(=O)O1)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
• InChI: InChI=1S/C27H47N3O6/c1-8-13-19(23(31)28-21-17-29(9-2)24(32)34-21)22-20(16-18-14-11-10-12-15-18)30(27(6,7)35-22)25(33)36-26(3,4)5/h18-22H,8-17H2,1-7H3,(H,28,31)/t19?,20-,21-,22+/m0/s1
• InChIKey: SCQMNHGQCRBGPU-GEIYVISESA-N
• XLogP: 5.03
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57172457) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCC(C(=O)N[C@@H]1CN(CC)C(=O)O1)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.

What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is SCQMNHGQCRBGPU-GEIYVISESA-N. The full InChI is InChI=1S/C27H47N3O6/c1-8-13-19(23(31)28-21-17-29(9-2)24(32)34-21)22-20(16-18-14-11-10-12-15-18)30(27(6,7)35-22)25(33)36-26(3,4)5/h18-22H,8-17H2,1-7H3,(H,28,31)/t19?,20-,21-,22+/m0/s1.

What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57172457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).