(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid

C55H63FN5O14P — CID 86295663

About (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid

(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid (PubChem CID 86295663) has the molecular formula C55H63FN5O14P and a molecular weight of 1068.10 g/mol. Its IUPAC name is (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
• PubChem CID: 86295663
• Molecular Formula: C55H63FN5O14P
• Molecular Weight: 1068.10 g/mol
• Exact Mass: 1067.41
• IUPAC Name: (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
• SMILES: O=C(CCCCCNC(=O)c1ccc(F)nc1)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C55H63FN5O14P/c56-48-30-27-44(35-58-48)52(65)57-33-15-5-14-26-49(62)59-45(53(66)67)28-31-50(63)60-46(54(68)72-37-41-19-8-2-9-20-41)25-16-34-74-76(70,75-39-43-23-12-4-13-24-43)61-47(55(69)73-38-42-21-10-3-11-22-42)29-32-51(64)71-36-40-17-6-1-7-18-40/h1-4,6-13,17-24,27,30,35,45-47H,5,14-16,25-26,28-29,31-34,36-39H2,(H,57,65)(H,59,62)(H,60,63)(H,61,70)(H,66,67)/t45-,46-,47-,76?/m0/s1
• InChIKey: REVBXUJYZXSJEV-HOSQVXBNSA-N
• XLogP: 7.44
• TPSA: 263.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.10
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid (CID 86295663) is (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid is O=C(CCCCCNC(=O)c1ccc(F)nc1)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)(N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?

The InChIKey is REVBXUJYZXSJEV-HOSQVXBNSA-N. The full InChI is InChI=1S/C55H63FN5O14P/c56-48-30-27-44(35-58-48)52(65)57-33-15-5-14-26-49(62)59-45(53(66)67)28-31-50(63)60-46(54(68)72-37-41-19-8-2-9-20-41)25-16-34-74-76(70,75-39-43-23-12-4-13-24-43)61-47(55(69)73-38-42-21-10-3-11-22-42)29-32-51(64)71-36-40-17-6-1-7-18-40/h1-4,6-13,17-24,27,30,35,45-47H,5,14-16,25-26,28-29,31-34,36-39H2,(H,57,65)(H,59,62)(H,60,63)(H,61,70)(H,66,67)/t45-,46-,47-,76?/m0/s1.

What are the key properties of (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid has a molecular weight of 1068.10 g/mol, XLogP of 7.44, 34 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 86295663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).