[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C41H58ClN10O12PS — CID 134138211

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1csc(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H58ClN10O12PS/c1-24(2)16-31(48-40(59)34-12-9-14-52(34)26(4)54)37(56)47-32(38(57)49-33(21-53)39(58)50-35(36(43)55)25(3)64-65(60,61)62)18-30-20-44-23-51(30)13-6-5-7-15-63-45-19-29-22-66-41(46-29)27-10-8-11-28(42)17-27/h8,10-11,17,19-20,22-25,31-35,53H,5-7,9,12-16,18,21H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b45-19+/t25-,31+,32+,33+,34+,35+/m1/s1
InChIKeyBAEXMJCYAQDLLL-WJGFELFTSA-N
MW981.47 g/mol
LogP1.40
Rot. Bonds26

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 134138211) has the molecular formula C41H58ClN10O12PS and a molecular weight of 981.47 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID134138211
Molecular FormulaC41H58ClN10O12PS
Molecular Weight981.47 g/mol
Exact Mass980.34
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1csc(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H58ClN10O12PS/c1-24(2)16-31(48-40(59)34-12-9-14-52(34)26(4)54)37(56)47-32(38(57)49-33(21-53)39(58)50-35(36(43)55)25(3)64-65(60,61)62)18-30-20-44-23-51(30)13-6-5-7-15-63-45-19-29-22-66-41(46-29)27-10-8-11-28(42)17-27/h8,10-11,17,19-20,22-25,31-35,53H,5-7,9,12-16,18,21H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b45-19+/t25-,31+,32+,33+,34+,35+/m1/s1
InChIKeyBAEXMJCYAQDLLL-WJGFELFTSA-N
XLogP1.40
TPSA319.09 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.47
LogP ≤ 51.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate with MolForge

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Related Compounds

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[1-[(4-chlorophenyl)methyl]triazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134139692
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 137316378
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-[1-[(4-chlorophenyl)methyl]triazol-4-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134135400
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(Z)-1H-indol-5-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134146606
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-2-ethylbutylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134132832
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-2-phenylpropylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134137964
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134155804
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134155872
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[5-[benzyl(methyl)amino]-1,3-thiazol-2-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134149082
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 134149888
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-(6-phenylhexyl)imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
CID 66694276
2-[2-[(E)-5-[5-[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]imidazol-1-yl]pentoxyiminomethyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 134146036

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 134138211) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1csc(-c2cccc(Cl)c2)n1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is BAEXMJCYAQDLLL-WJGFELFTSA-N. The full InChI is InChI=1S/C41H58ClN10O12PS/c1-24(2)16-31(48-40(59)34-12-9-14-52(34)26(4)54)37(56)47-32(38(57)49-33(21-53)39(58)50-35(36(43)55)25(3)64-65(60,61)62)18-30-20-44-23-51(30)13-6-5-7-15-63-45-19-29-22-66-41(46-29)27-10-8-11-28(42)17-27/h8,10-11,17,19-20,22-25,31-35,53H,5-7,9,12-16,18,21H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b45-19+/t25-,31+,32+,33+,34+,35+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 981.47 g/mol, XLogP of 1.40, 26 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 134138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).