(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid

C27H39BrF4N2O5 — CID 70908011

IUPAC(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)C[C@H](N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H39BrF4N2O5/c1-23(2,3)39-22(37)34-19(16-38-25(34,6)7)9-8-14-26(27(30,31)32,17-10-12-18(28)13-11-17)33-20(21(35)36)15-24(4,5)29/h10-13,19-20,33H,8-9,14-16H2,1-7H3,(H,35,36)/t19-,20-,26-/m0/s1
InChIKeyZXCOQMFKEHCCBR-DYLHXGEVSA-N
MW627.51 g/mol
LogP6.93
Rot. Bonds10

About (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid

(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid (PubChem CID 70908011) has the molecular formula C27H39BrF4N2O5 and a molecular weight of 627.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid
PubChem CID70908011
Molecular FormulaC27H39BrF4N2O5
Molecular Weight627.51 g/mol
Exact Mass626.20
IUPAC Name(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid
SMILESCC(C)(F)C[C@H](N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H39BrF4N2O5/c1-23(2,3)39-22(37)34-19(16-38-25(34,6)7)9-8-14-26(27(30,31)32,17-10-12-18(28)13-11-17)33-20(21(35)36)15-24(4,5)29/h10-13,19-20,33H,8-9,14-16H2,1-7H3,(H,35,36)/t19-,20-,26-/m0/s1
InChIKeyZXCOQMFKEHCCBR-DYLHXGEVSA-N
XLogP6.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.51
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid (CID 70908011) is (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid is CC(C)(F)C[C@H](N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid?
The InChIKey is ZXCOQMFKEHCCBR-DYLHXGEVSA-N. The full InChI is InChI=1S/C27H39BrF4N2O5/c1-23(2,3)39-22(37)34-19(16-38-25(34,6)7)9-8-14-26(27(30,31)32,17-10-12-18(28)13-11-17)33-20(21(35)36)15-24(4,5)29/h10-13,19-20,33H,8-9,14-16H2,1-7H3,(H,35,36)/t19-,20-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid has a molecular weight of 627.51 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 70908011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).