(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide

C39H58N8O6 — CID 50909047

About (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide

(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide (PubChem CID 50909047) has the molecular formula C39H58N8O6 and a molecular weight of 734.94 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide.

Molecular Properties

• Compound Name: (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
• PubChem CID: 50909047
• Molecular Formula: C39H58N8O6
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.45
• IUPAC Name: (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCCNc1ccccn1
• InChI: InChI=1S/C39H58N8O6/c1-7-27(6)36(39(52)43-18-17-42-34-15-11-12-16-41-34)47-37(50)30(26(4)5)21-33(48)31(19-25(2)3)46-38(51)32(20-28-22-40-24-44-28)45-35(49)23-53-29-13-9-8-10-14-29/h8-16,22,24-27,30-33,36,48H,7,17-21,23H2,1-6H3,(H,40,44)(H,41,42)(H,43,52)(H,45,49)(H,46,51)(H,47,50)/t27-,30+,31?,32-,33-,36-/m0/s1
• InChIKey: JEUHBWDLSVMAGC-VMFUZMEOSA-N
• XLogP: 3.22
• TPSA: 199.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	7
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 (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide?

The IUPAC name of (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide (CID 50909047) is (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide.

What is the SMILES notation for (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide?

The canonical SMILES for (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCCNc1ccccn1.

What is the InChIKey of (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide?

The InChIKey is JEUHBWDLSVMAGC-VMFUZMEOSA-N. The full InChI is InChI=1S/C39H58N8O6/c1-7-27(6)36(39(52)43-18-17-42-34-15-11-12-16-41-34)47-37(50)30(26(4)5)21-33(48)31(19-25(2)3)46-38(51)32(20-28-22-40-24-44-28)45-35(49)23-53-29-13-9-8-10-14-29/h8-16,22,24-27,30-33,36,48H,7,17-21,23H2,1-6H3,(H,40,44)(H,41,42)(H,43,52)(H,45,49)(H,46,51)(H,47,50)/t27-,30+,31?,32-,33-,36-/m0/s1.

What are the key properties of (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide?

(2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide has a molecular weight of 734.94 g/mol, XLogP of 3.22, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(pyridin-2-ylamino)ethylamino]pentan-2-yl]-2-propan-2-yloctanamide is sourced from PubChem (CID 50909047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).