(2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid

C49H50N6O8 — CID 70884962

About (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid

(2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid (PubChem CID 70884962) has the molecular formula C49H50N6O8 and a molecular weight of 850.97 g/mol. Its IUPAC name is (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid
• PubChem CID: 70884962
• Molecular Formula: C49H50N6O8
• Molecular Weight: 850.97 g/mol
• Exact Mass: 850.37
• IUPAC Name: (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NC(c2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1)C(=O)O
• InChI: InChI=1S/C49H50N6O8/c1-31(49(62)63)50-46(59)40-30-34-19-24-38(25-20-34)51-42(56)27-28-43(57)55-44(37-15-9-4-10-16-37)48(61)54-41(29-33-17-22-36(23-18-33)35-13-7-3-8-14-35)47(60)52-39(45(58)53-40)26-21-32-11-5-2-6-12-32/h2-20,22-25,31,39-41,44H,21,26-30H2,1H3,(H,50,59)(H,51,56)(H,52,60)(H,53,58)(H,54,61)(H,55,57)(H,62,63)/t31-,39+,40-,41-,44?/m0/s1
• InChIKey: MLIBJNRZBRGDBA-XHOJRYDZSA-N
• XLogP: 4.41
• TPSA: 211.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.97
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid (CID 70884962) is (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NC(c2ccccc2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid?

The InChIKey is MLIBJNRZBRGDBA-XHOJRYDZSA-N. The full InChI is InChI=1S/C49H50N6O8/c1-31(49(62)63)50-46(59)40-30-34-19-24-38(25-20-34)51-42(56)27-28-43(57)55-44(37-15-9-4-10-16-37)48(61)54-41(29-33-17-22-36(23-18-33)35-13-7-3-8-14-35)47(60)52-39(45(58)53-40)26-21-32-11-5-2-6-12-32/h2-20,22-25,31,39-41,44H,21,26-30H2,1H3,(H,50,59)(H,51,56)(H,52,60)(H,53,58)(H,54,61)(H,55,57)(H,62,63)/t31-,39+,40-,41-,44?/m0/s1.

What are the key properties of (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid?

(2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid has a molecular weight of 850.97 g/mol, XLogP of 4.41, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(11S,14R,17S)-3,6,9,12,15-pentaoxo-8-phenyl-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70884962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).