[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C42H61N10O12P — CID 134155016

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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](Cc1cncn1CCCCCCO/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/C42H61N10O12P/c1-26(2)18-33(48-42(59)36-14-11-16-52(36)28(4)54)39(56)47-34(40(57)49-35(24-53)41(58)50-37(38(43)55)27(3)64-65(60,61)62)20-31-23-44-25-51(31)15-9-5-6-10-17-63-46-22-29-19-30-12-7-8-13-32(30)45-21-29/h7-8,12-13,19,21-23,25-27,33-37,53H,5-6,9-11,14-18,20,24H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b46-22+/t27-,33+,34+,35+,36+,37+/m1/s1
InChIKeyCUWWMPTXYIMKBX-RVMTZYLVSA-N
MW928.98 g/mol
LogP0.56
Rot. Bonds26

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 134155016) has the molecular formula C42H61N10O12P and a molecular weight of 928.98 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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID134155016
Molecular FormulaC42H61N10O12P
Molecular Weight928.98 g/mol
Exact Mass928.42
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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](Cc1cncn1CCCCCCO/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/C42H61N10O12P/c1-26(2)18-33(48-42(59)36-14-11-16-52(36)28(4)54)39(56)47-34(40(57)49-35(24-53)41(58)50-37(38(43)55)27(3)64-65(60,61)62)20-31-23-44-25-51(31)15-9-5-6-10-17-63-46-22-29-19-30-12-7-8-13-32(30)45-21-29/h7-8,12-13,19,21-23,25-27,33-37,53H,5-6,9-11,14-18,20,24H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b46-22+/t27-,33+,34+,35+,36+,37+/m1/s1
InChIKeyCUWWMPTXYIMKBX-RVMTZYLVSA-N
XLogP0.56
TPSA319.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.98
LogP ≤ 50.56
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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 134155016) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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](Cc1cncn1CCCCCCO/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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is CUWWMPTXYIMKBX-RVMTZYLVSA-N. The full InChI is InChI=1S/C42H61N10O12P/c1-26(2)18-33(48-42(59)36-14-11-16-52(36)28(4)54)39(56)47-34(40(57)49-35(24-53)41(58)50-37(38(43)55)27(3)64-65(60,61)62)20-31-23-44-25-51(31)15-9-5-6-10-17-63-46-22-29-19-30-12-7-8-13-32(30)45-21-29/h7-8,12-13,19,21-23,25-27,33-37,53H,5-6,9-11,14-18,20,24H2,1-4H3,(H2,43,55)(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,60,61,62)/b46-22+/t27-,33+,34+,35+,36+,37+/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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 928.98 g/mol, XLogP of 0.56, 26 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-[6-[(E)-quinolin-3-ylmethylideneamino]oxyhexyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 134155016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).