[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C40H57N10O12P — CID 134141911

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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](Cc1cncn1CCCCO/N=C/c1cnc2ccccc2c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C40H57N10O12P/c1-24(2)16-31(46-40(57)34-12-9-14-50(34)26(4)52)37(54)45-32(38(55)47-33(22-51)39(56)48-35(36(41)53)25(3)62-63(58,59)60)18-29-21-42-23-49(29)13-7-8-15-61-44-20-27-17-28-10-5-6-11-30(28)43-19-27/h5-6,10-11,17,19-21,23-25,31-35,51H,7-9,12-16,18,22H2,1-4H3,(H2,41,53)(H,45,54)(H,46,57)(H,47,55)(H,48,56)(H2,58,59,60)/b44-20+/t25-,31+,32+,33+,34+,35+/m1/s1
InChIKeyVHBAFGBUXUZZJH-DNOQCTEKSA-N
MW900.93 g/mol
LogP-0.22
Rot. Bonds24

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 134141911) has the molecular formula C40H57N10O12P and a molecular weight of 900.93 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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID134141911
Molecular FormulaC40H57N10O12P
Molecular Weight900.93 g/mol
Exact Mass900.39
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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](Cc1cncn1CCCCO/N=C/c1cnc2ccccc2c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C40H57N10O12P/c1-24(2)16-31(46-40(57)34-12-9-14-50(34)26(4)52)37(54)45-32(38(55)47-33(22-51)39(56)48-35(36(41)53)25(3)62-63(58,59)60)18-29-21-42-23-49(29)13-7-8-15-61-44-20-27-17-28-10-5-6-11-30(28)43-19-27/h5-6,10-11,17,19-21,23-25,31-35,51H,7-9,12-16,18,22H2,1-4H3,(H2,41,53)(H,45,54)(H,46,57)(H,47,55)(H,48,56)(H2,58,59,60)/b44-20+/t25-,31+,32+,33+,34+,35+/m1/s1
InChIKeyVHBAFGBUXUZZJH-DNOQCTEKSA-N
XLogP-0.22
TPSA319.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.93
LogP ≤ 5-0.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate with MolForge

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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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 134141911) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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](Cc1cncn1CCCCO/N=C/c1cnc2ccccc2c1)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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is VHBAFGBUXUZZJH-DNOQCTEKSA-N. The full InChI is InChI=1S/C40H57N10O12P/c1-24(2)16-31(46-40(57)34-12-9-14-50(34)26(4)52)37(54)45-32(38(55)47-33(22-51)39(56)48-35(36(41)53)25(3)62-63(58,59)60)18-29-21-42-23-49(29)13-7-8-15-61-44-20-27-17-28-10-5-6-11-30(28)43-19-27/h5-6,10-11,17,19-21,23-25,31-35,51H,7-9,12-16,18,22H2,1-4H3,(H2,41,53)(H,45,54)(H,46,57)(H,47,55)(H,48,56)(H2,58,59,60)/b44-20+/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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 900.93 g/mol, XLogP of -0.22, 24 rotatable bonds, 8 hydrogen bond donors, and 14 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-[4-[(E)-quinolin-3-ylmethylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 134141911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).