[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium

C35H36BrClN4O10P+ — CID 78225908

IUPAC[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P+](O)(O)c1ccc(Br)cc1
InChIInChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29,49-50H,12-15,17,19H2,(H5-,38,39,40,42,43,44,45,46,47,48)/p+1/t23-,28+,29+/m1/s1
InChIKeyBLVMTRVFXHLTHI-MGONOCMRSA-O
MW819.02 g/mol
LogP3.93
Rot. Bonds18

About [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium

[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium (PubChem CID 78225908) has the molecular formula C35H36BrClN4O10P+ and a molecular weight of 819.02 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium
PubChem CID78225908
Molecular FormulaC35H36BrClN4O10P+
Molecular Weight819.02 g/mol
Exact Mass817.10
IUPAC Name[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P+](O)(O)c1ccc(Br)cc1
InChIInChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29,49-50H,12-15,17,19H2,(H5-,38,39,40,42,43,44,45,46,47,48)/p+1/t23-,28+,29+/m1/s1
InChIKeyBLVMTRVFXHLTHI-MGONOCMRSA-O
XLogP3.93
TPSA242.38 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.02
LogP ≤ 53.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium with MolForge

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Related Compounds

Rxp470.1
CID 44580458
N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861564
N-[(2s)-3-[(R)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}propanoyl]-L-Alanyl-L-Alaninamide
CID 70698422
N-[(2r)-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}-4-(Hydroxyamino)-4-Oxobutanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 121493953
N-{(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 70698423
(4R)-5-amino-4-[[(2S)-2-[[2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 70701992
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 155561622
(4R)-5-amino-4-[[(2R)-2-[[(2R)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 168285687
(4S)-5-amino-4-[[(2R)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991588
(R)-4-(((S)-1-(((S)-1-Amino-4-Carboxy-1-Oxobutan-2-Yl)amino)-4-Carboxy-1-Oxobutan-2-Yl)amino)-3-((3-(3'-Chloro-[1,1'-Biphenyl]-4-Yl)isoxazol-5-Yl)methyl)-4-Oxobutanoate
CID 121488085
[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
CID 137646376
[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-[(1R)-1-amino-3-phenylpropyl]phosphinic acid
CID 137648545

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium?
The IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium (CID 78225908) is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium.
What is the SMILES notation for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium?
The canonical SMILES for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)C[P+](O)(O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium?
The InChIKey is BLVMTRVFXHLTHI-MGONOCMRSA-O. The full InChI is InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29,49-50H,12-15,17,19H2,(H5-,38,39,40,42,43,44,45,46,47,48)/p+1/t23-,28+,29+/m1/s1.
What are the key properties of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium?
[(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium has a molecular weight of 819.02 g/mol, XLogP of 3.93, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxopropyl]-(4-bromophenyl)-dihydroxyphosphanium is sourced from PubChem (CID 78225908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).