[(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

C41H60ClN12O12P — CID 134139692

IUPAC[(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
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cn(Cc2ccc(Cl)cc2)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H60ClN12O12P/c1-25(2)17-32(47-41(61)35-9-8-15-54(35)27(4)56)38(58)46-33(39(59)48-34(23-55)40(60)49-36(37(43)57)26(3)66-67(62,63)64)18-31-20-44-24-52(31)14-6-5-7-16-65-45-19-30-22-53(51-50-30)21-28-10-12-29(42)13-11-28/h10-13,19-20,22,24-26,32-36,55H,5-9,14-18,21,23H2,1-4H3,(H2,43,57)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H2,62,63,64)/b45-19+/t26-,32+,33+,34+,35+,36+/m1/s1
InChIKeyXVHMPYWCGPSNBO-YRNIBJNZSA-N
MW979.43 g/mol
LogP-0.09
Rot. Bonds27

About [(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

[(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 (PubChem CID 134139692) has the molecular formula C41H60ClN12O12P and a molecular weight of 979.43 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)-[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.

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)-[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
PubChem CID134139692
Molecular FormulaC41H60ClN12O12P
Molecular Weight979.43 g/mol
Exact Mass978.39
IUPAC Name[(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
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cn(Cc2ccc(Cl)cc2)nn1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H60ClN12O12P/c1-25(2)17-32(47-41(61)35-9-8-15-54(35)27(4)56)38(58)46-33(39(59)48-34(23-55)40(60)49-36(37(43)57)26(3)66-67(62,63)64)18-31-20-44-24-52(31)14-6-5-7-16-65-45-19-30-22-53(51-50-30)21-28-10-12-29(42)13-11-28/h10-13,19-20,22,24-26,32-36,55H,5-9,14-18,21,23H2,1-4H3,(H2,43,57)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H2,62,63,64)/b45-19+/t26-,32+,33+,34+,35+,36+/m1/s1
InChIKeyXVHMPYWCGPSNBO-YRNIBJNZSA-N
XLogP-0.09
TPSA336.91 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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)-[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 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-[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-[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-[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
[(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-[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-[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)-[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?
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)-[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) is [(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.
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)-[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?
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)-[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 is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cn(Cc2ccc(Cl)cc2)nn1)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)-[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?
The InChIKey is XVHMPYWCGPSNBO-YRNIBJNZSA-N. The full InChI is InChI=1S/C41H60ClN12O12P/c1-25(2)17-32(47-41(61)35-9-8-15-54(35)27(4)56)38(58)46-33(39(59)48-34(23-55)40(60)49-36(37(43)57)26(3)66-67(62,63)64)18-31-20-44-24-52(31)14-6-5-7-16-65-45-19-30-22-53(51-50-30)21-28-10-12-29(42)13-11-28/h10-13,19-20,22,24-26,32-36,55H,5-9,14-18,21,23H2,1-4H3,(H2,43,57)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H2,62,63,64)/b45-19+/t26-,32+,33+,34+,35+,36+/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)-[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?
[(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 has a molecular weight of 979.43 g/mol, XLogP of -0.09, 27 rotatable bonds, 8 hydrogen bond donors, and 16 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)-[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 is sourced from PubChem (CID 134139692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).