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

C41H59N10O12P — CID 134137159

IUPAC[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-quinolin-3-ylmethylideneamino]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/c1cnc2ccccc2c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H59N10O12P/c1-25(2)17-32(47-41(58)35-13-10-15-51(35)27(4)53)38(55)46-33(39(56)48-34(23-52)40(57)49-36(37(42)54)26(3)63-64(59,60)61)19-30-22-43-24-50(30)14-8-5-9-16-62-45-21-28-18-29-11-6-7-12-31(29)44-20-28/h6-7,11-12,18,20-22,24-26,32-36,52H,5,8-10,13-17,19,23H2,1-4H3,(H2,42,54)(H,46,55)(H,47,58)(H,48,56)(H,49,57)(H2,59,60,61)/b45-21+/t26-,32+,33+,34+,35+,36+/m1/s1
InChIKeyBTAFURRHZFFCMF-LKMZAZAZSA-N
MW914.95 g/mol
LogP0.17
Rot. Bonds25

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 134137159) has the molecular formula C41H59N10O12P and a molecular weight of 914.95 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)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID134137159
Molecular FormulaC41H59N10O12P
Molecular Weight914.95 g/mol
Exact Mass914.41
IUPAC Name[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-quinolin-3-ylmethylideneamino]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/c1cnc2ccccc2c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C41H59N10O12P/c1-25(2)17-32(47-41(58)35-13-10-15-51(35)27(4)53)38(55)46-33(39(56)48-34(23-52)40(57)49-36(37(42)54)26(3)63-64(59,60)61)19-30-22-43-24-50(30)14-8-5-9-16-62-45-21-28-18-29-11-6-7-12-31(29)44-20-28/h6-7,11-12,18,20-22,24-26,32-36,52H,5,8-10,13-17,19,23H2,1-4H3,(H2,42,54)(H,46,55)(H,47,58)(H,48,56)(H,49,57)(H2,59,60,61)/b45-21+/t26-,32+,33+,34+,35+,36+/m1/s1
InChIKeyBTAFURRHZFFCMF-LKMZAZAZSA-N
XLogP0.17
TPSA319.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.95
LogP ≤ 50.17
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-[5-[(E)-quinolin-3-ylmethylideneamino]oxypentyl]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-[5-[(E)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 134137159) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-[3-[5-[(E)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]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/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-[5-[(E)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is BTAFURRHZFFCMF-LKMZAZAZSA-N. The full InChI is InChI=1S/C41H59N10O12P/c1-25(2)17-32(47-41(58)35-13-10-15-51(35)27(4)53)38(55)46-33(39(56)48-34(23-52)40(57)49-36(37(42)54)26(3)63-64(59,60)61)19-30-22-43-24-50(30)14-8-5-9-16-62-45-21-28-18-29-11-6-7-12-31(29)44-20-28/h6-7,11-12,18,20-22,24-26,32-36,52H,5,8-10,13-17,19,23H2,1-4H3,(H2,42,54)(H,46,55)(H,47,58)(H,48,56)(H,49,57)(H2,59,60,61)/b45-21+/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)-quinolin-3-ylmethylideneamino]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)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 914.95 g/mol, XLogP of 0.17, 25 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-[5-[(E)-quinolin-3-ylmethylideneamino]oxypentyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 134137159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).