sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide

C39H52Br2N5NaO10 — CID 160521341

IUPACsodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.[Na+].[OH-]
InChIInChI=1S/C20H25BrN2O4.C19H26BrN3O5.Na.H2O/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12;1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11;;/h5-8,14,16,24H,9-11H2,1-4H3;5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25);;1H2/q;;+1;/p-1/t14-,16?,20+;13-,14+,19+;;/m11../s1
InChIKeyQUHQIFRRYZXMPQ-DGJGWVSYSA-M
MW933.67 g/mol
LogP1.91
Rot. Bonds6

About sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide

sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide (PubChem CID 160521341) has the molecular formula C39H52Br2N5NaO10 and a molecular weight of 933.67 g/mol. Its IUPAC name is sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide
PubChem CID160521341
Molecular FormulaC39H52Br2N5NaO10
Molecular Weight933.67 g/mol
Exact Mass931.20
IUPAC Namesodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide
SMILESCC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.[Na+].[OH-]
InChIInChI=1S/C20H25BrN2O4.C19H26BrN3O5.Na.H2O/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12;1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11;;/h5-8,14,16,24H,9-11H2,1-4H3;5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25);;1H2/q;;+1;/p-1/t14-,16?,20+;13-,14+,19+;;/m11../s1
InChIKeyQUHQIFRRYZXMPQ-DGJGWVSYSA-M
XLogP1.91
TPSA231.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500933.67
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(4R)-2-[4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 158413021
Boc-Hyp-aMePhg(4-Br)-OEt.Boc-Hyp-aMePhg(4-Br)-NH2.NH3
CID 159923253
tert-butyl (2S,4R)-2-[[(2S)-2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;ethyl (2S)-2-amino-2-(4-bromophenyl)propanoate;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propan-2-yl carbonochloridate
CID 160733654

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide?
The IUPAC name of sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide (CID 160521341) is sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide.
What is the SMILES notation for sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide?
The canonical SMILES for sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide is CC(C)(C)OC(=O)N1C[C@H](O)CC1C1=NC(=O)[C@](C)(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide?
The InChIKey is QUHQIFRRYZXMPQ-DGJGWVSYSA-M. The full InChI is InChI=1S/C20H25BrN2O4.C19H26BrN3O5.Na.H2O/c1-19(2,3)27-18(26)23-11-14(24)9-16(23)15-10-20(4,17(25)22-15)12-5-7-13(21)8-6-12;1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11;;/h5-8,14,16,24H,9-11H2,1-4H3;5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25);;1H2/q;;+1;/p-1/t14-,16?,20+;13-,14+,19+;;/m11../s1.
What are the key properties of sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide?
sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide has a molecular weight of 933.67 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (4R)-2-[(4S)-4-(4-bromophenyl)-4-methyl-5-oxo-3H-pyrrol-2-yl]-4-hydroxypyrrolidine-1-carboxylate;hydroxide is sourced from PubChem (CID 160521341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).