(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

C46H53FN4O14 — CID 59625101

About (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (PubChem CID 59625101) has the molecular formula C46H53FN4O14 and a molecular weight of 903.94 g/mol. Its IUPAC name is (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• PubChem CID: 59625101
• Molecular Formula: C46H53FN4O14
• Molecular Weight: 903.94 g/mol
• Exact Mass: 903.36
• IUPAC Name: (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• SMILES: O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1
• InChI: InChI=1S/C46H53FN4O14/c47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t33?,36-,37-,38?,42+/m0/s1/i47-1
• InChIKey: AAPYUXGKLJCJDI-SCNDPSIQSA-N
• XLogP: 3.63
• TPSA: 277.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.94
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (CID 59625101) is (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is O=CO[C@@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)CC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)c1ccc([18F])cc1)Cc1ccccc1.

What is the InChIKey of (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The InChIKey is AAPYUXGKLJCJDI-SCNDPSIQSA-N. The full InChI is InChI=1S/C46H53FN4O14/c47-34-15-13-32(14-16-34)39(55)26-33(24-30-8-3-1-4-9-30)44(60)49-38(25-31-10-5-2-6-11-31)40(56)27-36(64-28-52)18-20-41(57)48-23-7-12-35(54)17-19-37(45(61)62)50-46(63)51-42(65-29-53)21-22-43(58)59/h1-6,8-11,13-16,28-29,33,36-38,42H,7,12,17-27H2,(H,48,57)(H,49,60)(H,58,59)(H,61,62)(H2,50,51,63)/t33?,36-,37-,38?,42+/m0/s1/i47-1.

What are the key properties of (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

(2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid has a molecular weight of 903.94 g/mol, XLogP of 3.63, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[[(4S)-7-[[2-benzyl-4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 59625101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).