[(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

C42H61N10O14PS — CID 134149888

About [(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

[(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 (PubChem CID 134149888) has the molecular formula C42H61N10O14PS and a molecular weight of 993.05 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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 134149888
• Molecular Formula: C42H61N10O14PS
• Molecular Weight: 993.05 g/mol
• Exact Mass: 992.38
• IUPAC Name: [(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
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCO/N=C/c1cccn1S(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C42H61N10O14PS/c1-26(2)20-33(47-42(59)36-11-9-17-51(36)29(5)54)39(56)46-34(40(57)48-35(24-53)41(58)49-37(38(43)55)28(4)66-67(60,61)62)21-31-22-44-25-50(31)16-6-7-19-65-45-23-30-10-8-18-52(30)68(63,64)32-14-12-27(3)13-15-32/h8,10,12-15,18,22-23,25-26,28,33-37,53H,6-7,9,11,16-17,19-21,24H2,1-5H3,(H2,43,55)(H,46,56)(H,47,59)(H,48,57)(H,49,58)(H2,60,61,62)/b45-23+/t28-,33+,34+,35+,36+,37+/m1/s1
• InChIKey: NEDINHLAPYFYKG-BMLDCXAKSA-N
• XLogP: -0.42
• TPSA: 345.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.05
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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'}

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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]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)-[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) is [(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.

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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]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/c1cccn1S(=O)(=O)c1ccc(C)cc1)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)-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methylideneamino]oxybutyl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is NEDINHLAPYFYKG-BMLDCXAKSA-N. The full InChI is InChI=1S/C42H61N10O14PS/c1-26(2)20-33(47-42(59)36-11-9-17-51(36)29(5)54)39(56)46-34(40(57)48-35(24-53)41(58)49-37(38(43)55)28(4)66-67(60,61)62)21-31-22-44-25-50(31)16-6-7-19-65-45-23-30-10-8-18-52(30)68(63,64)32-14-12-27(3)13-15-32/h8,10,12-15,18,22-23,25-26,28,33-37,53H,6-7,9,11,16-17,19-21,24H2,1-5H3,(H2,43,55)(H,46,56)(H,47,59)(H,48,57)(H,49,58)(H2,60,61,62)/b45-23+/t28-,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-[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?

[(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 has a molecular weight of 993.05 g/mol, XLogP of -0.42, 26 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-[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 is sourced from PubChem (CID 134149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).