(4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide

C44H64N6O8 — CID 70050467

About (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide

(4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide (PubChem CID 70050467) has the molecular formula C44H64N6O8 and a molecular weight of 805.03 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide.

Molecular Properties

• Compound Name: (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide
• PubChem CID: 70050467
• Molecular Formula: C44H64N6O8
• Molecular Weight: 805.03 g/mol
• Exact Mass: 804.48
• IUPAC Name: (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide
• SMILES: CC(C)CNC(=O)C(CCCOC1CCCCO1)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C44H64N6O8/c1-30(2)22-36(39(51)24-33(42(53)46-26-31(3)4)16-13-21-57-41-19-11-12-20-56-41)49-44(55)38(25-34-27-45-29-47-34)50-43(54)37(23-32-14-7-5-8-15-32)48-40(52)28-58-35-17-9-6-10-18-35/h5-10,14-15,17-18,27,29-31,33,36-39,41,51H,11-13,16,19-26,28H2,1-4H3,(H,45,47)(H,46,53)(H,48,52)(H,49,55)(H,50,54)/t33?,36-,37-,38-,39-,41?/m0/s1
• InChIKey: XHRPGRLWDWLMOV-XXYZXGIKSA-N
• XLogP: 4.24
• TPSA: 193.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.03
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide?

The IUPAC name of (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide (CID 70050467) is (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide.

What is the SMILES notation for (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide?

The canonical SMILES for (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide is CC(C)CNC(=O)C(CCCOC1CCCCO1)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1.

What is the InChIKey of (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide?

The InChIKey is XHRPGRLWDWLMOV-XXYZXGIKSA-N. The full InChI is InChI=1S/C44H64N6O8/c1-30(2)22-36(39(51)24-33(42(53)46-26-31(3)4)16-13-21-57-41-19-11-12-20-56-41)49-44(55)38(25-34-27-45-29-47-34)50-43(54)37(23-32-14-7-5-8-15-32)48-40(52)28-58-35-17-9-6-10-18-35/h5-10,14-15,17-18,27,29-31,33,36-39,41,51H,11-13,16,19-26,28H2,1-4H3,(H,45,47)(H,46,53)(H,48,52)(H,49,55)(H,50,54)/t33?,36-,37-,38-,39-,41?/m0/s1.

What are the key properties of (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide?

(4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide has a molecular weight of 805.03 g/mol, XLogP of 4.24, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-7-methyl-N-(2-methylpropyl)-2-[3-(oxan-2-yloxy)propyl]octanamide is sourced from PubChem (CID 70050467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).