[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid

C28H47N8O9P — CID 102299367

About [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid

[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid (PubChem CID 102299367) has the molecular formula C28H47N8O9P and a molecular weight of 670.71 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid
• PubChem CID: 102299367
• Molecular Formula: C28H47N8O9P
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.32
• IUPAC Name: [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid
• SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)CP(=O)(O)O
• InChI: InChI=1S/C28H47N8O9P/c1-15(2)11-21(34-28(42)22-7-6-10-36(22)18(5)37)27(41)33-20(9-8-19-12-30-14-31-19)26(40)32-17(4)25(39)35-23(24(29)38)16(3)13-46(43,44)45/h12,14-17,20-23H,6-11,13H2,1-5H3,(H2,29,38)(H,30,31)(H,32,40)(H,33,41)(H,34,42)(H,35,39)(H2,43,44,45)/t16?,17-,20-,21-,22-,23-/m0/s1
• InChIKey: OHUNSEWFZSZNHP-FKUZGMAMSA-N
• XLogP: -1.34
• TPSA: 266.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid?

The IUPAC name of [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid (CID 102299367) is [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid?

The canonical SMILES for [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)CP(=O)(O)O.

What is the InChIKey of [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid?

The InChIKey is OHUNSEWFZSZNHP-FKUZGMAMSA-N. The full InChI is InChI=1S/C28H47N8O9P/c1-15(2)11-21(34-28(42)22-7-6-10-36(22)18(5)37)27(41)33-20(9-8-19-12-30-14-31-19)26(40)32-17(4)25(39)35-23(24(29)38)16(3)13-46(43,44)45/h12,14-17,20-23H,6-11,13H2,1-5H3,(H2,29,38)(H,30,31)(H,32,40)(H,33,41)(H,34,42)(H,35,39)(H2,43,44,45)/t16?,17-,20-,21-,22-,23-/m0/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid?

[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid has a molecular weight of 670.71 g/mol, XLogP of -1.34, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-(1H-imidazol-5-yl)butanoyl]amino]propanoyl]amino]-4-amino-2-methyl-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 102299367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).