[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate

C25H35BrN2O7 — CID 153485960

IUPAC[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OCC(=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C25H35BrN2O7/c1-24(2,3)20(27-23(33)35-25(4,5)6)21(31)28-13-17(29)12-19(28)22(32)34-14-18(30)11-15-7-9-16(26)10-8-15/h7-10,17,19-20,29H,11-14H2,1-6H3,(H,27,33)/t17-,19+,20-/m1/s1
InChIKeyIDMDMARFVWJAKV-YZGWKJHDSA-N
MW555.47 g/mol
LogP3.01
Rot. Bonds7

About [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate

[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 153485960) has the molecular formula C25H35BrN2O7 and a molecular weight of 555.47 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID153485960
Molecular FormulaC25H35BrN2O7
Molecular Weight555.47 g/mol
Exact Mass554.16
IUPAC Name[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OCC(=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C25H35BrN2O7/c1-24(2,3)20(27-23(33)35-25(4,5)6)21(31)28-13-17(29)12-19(28)22(32)34-14-18(30)11-15-7-9-16(26)10-8-15/h7-10,17,19-20,29H,11-14H2,1-6H3,(H,27,33)/t17-,19+,20-/m1/s1
InChIKeyIDMDMARFVWJAKV-YZGWKJHDSA-N
XLogP3.01
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 153485960) is [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)OCC(=O)Cc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is IDMDMARFVWJAKV-YZGWKJHDSA-N. The full InChI is InChI=1S/C25H35BrN2O7/c1-24(2,3)20(27-23(33)35-25(4,5)6)21(31)28-13-17(29)12-19(28)22(32)34-14-18(30)11-15-7-9-16(26)10-8-15/h7-10,17,19-20,29H,11-14H2,1-6H3,(H,27,33)/t17-,19+,20-/m1/s1.
What are the key properties of [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate?
[3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 555.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2-oxopropyl] (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 153485960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).