tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate

C28H29F2N5O7S — CID 86605224

About tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate

tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate (PubChem CID 86605224) has the molecular formula C28H29F2N5O7S and a molecular weight of 617.63 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate
• PubChem CID: 86605224
• Molecular Formula: C28H29F2N5O7S
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(C[C@H]1CN(c2ccc(-c3ccc(C4=NOC(CO)(CO)C4)cc3F)c(F)c2)C(=O)O1)c1cnsn1
• InChI: InChI=1S/C28H29F2N5O7S/c1-27(2,3)41-26(39)35(24-11-31-43-33-24)13-18-12-34(25(38)40-18)17-5-7-20(22(30)9-17)19-6-4-16(8-21(19)29)23-10-28(14-36,15-37)42-32-23/h4-9,11,18,36-37H,10,12-15H2,1-3H3/t18-/m1/s1
• InChIKey: VHXZUGOPMZMOMD-GOSISDBHSA-N
• XLogP: 4.10
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate?

The IUPAC name of tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate (CID 86605224) is tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate.

What is the SMILES notation for tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate?

The canonical SMILES for tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate is CC(C)(C)OC(=O)N(C[C@H]1CN(c2ccc(-c3ccc(C4=NOC(CO)(CO)C4)cc3F)c(F)c2)C(=O)O1)c1cnsn1.

What is the InChIKey of tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate?

The InChIKey is VHXZUGOPMZMOMD-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F2N5O7S/c1-27(2,3)41-26(39)35(24-11-31-43-33-24)13-18-12-34(25(38)40-18)17-5-7-20(22(30)9-17)19-6-4-16(8-21(19)29)23-10-28(14-36,15-37)42-32-23/h4-9,11,18,36-37H,10,12-15H2,1-3H3/t18-/m1/s1.

What are the key properties of tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate?

tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate has a molecular weight of 617.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(5R)-3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(1,2,5-thiadiazol-3-yl)carbamate is sourced from PubChem (CID 86605224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).