[(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

C43H64N11O12P — CID 134155872

About [(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

[(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 (PubChem CID 134155872) has the molecular formula C43H64N11O12P and a molecular weight of 958.02 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)-(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.

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)-(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
• PubChem CID: 134155872
• Molecular Formula: C43H64N11O12P
• Molecular Weight: 958.02 g/mol
• Exact Mass: 957.45
• IUPAC Name: [(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
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cc(C)n(-c2ccncc2)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C43H64N11O12P/c1-26(2)19-34(49-43(61)37-11-10-17-53(37)30(6)56)40(58)48-35(41(59)50-36(24-55)42(60)51-38(39(44)57)29(5)66-67(62,63)64)21-33-23-46-25-52(33)16-8-7-9-18-65-47-22-31-20-27(3)54(28(31)4)32-12-14-45-15-13-32/h12-15,20,22-23,25-26,29,34-38,55H,7-11,16-19,21,24H2,1-6H3,(H2,44,57)(H,48,58)(H,49,61)(H,50,59)(H,51,60)(H2,62,63,64)/b47-22+/t29-,34+,35+,36+,37+,38+/m1/s1
• InChIKey: ACUVOPTUGQEUIN-NCIOSCHFSA-N
• XLogP: 0.42
• TPSA: 324.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.02
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[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?

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)-(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) is [(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.

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)-(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?

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)-(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 is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCO/N=C/c1cc(C)n(-c2ccncc2)c1C)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)-(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?

The InChIKey is ACUVOPTUGQEUIN-NCIOSCHFSA-N. The full InChI is InChI=1S/C43H64N11O12P/c1-26(2)19-34(49-43(61)37-11-10-17-53(37)30(6)56)40(58)48-35(41(59)50-36(24-55)42(60)51-38(39(44)57)29(5)66-67(62,63)64)21-33-23-46-25-52(33)16-8-7-9-18-65-47-22-31-20-27(3)54(28(31)4)32-12-14-45-15-13-32/h12-15,20,22-23,25-26,29,34-38,55H,7-11,16-19,21,24H2,1-6H3,(H2,44,57)(H,48,58)(H,49,61)(H,50,59)(H,51,60)(H2,62,63,64)/b47-22+/t29-,34+,35+,36+,37+,38+/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)-(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?

[(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 has a molecular weight of 958.02 g/mol, XLogP of 0.42, 26 rotatable bonds, 8 hydrogen bond donors, and 15 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)-(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 is sourced from PubChem (CID 134155872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).