(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

C34H52FN3O6 — CID 145469396

About (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (PubChem CID 145469396) has the molecular formula C34H52FN3O6 and a molecular weight of 617.80 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• PubChem CID: 145469396
• Molecular Formula: C34H52FN3O6
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.38
• IUPAC Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C34H52FN3O6/c1-7-23(4)32(34(41)37-19-25-11-13-27(35)14-12-25)38-33(40)28(22(2)3)18-30(39)29(36)21-43-20-26-10-9-24(5)31(17-26)44-16-8-15-42-6/h9-14,17,22-23,28-30,32,39H,7-8,15-16,18-21,36H2,1-6H3,(H,37,41)(H,38,40)/t23-,28-,29-,30-,32-/m0/s1
• InChIKey: OPCGNMCQKGECGX-HCFKQQSISA-N
• XLogP: 4.26
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (CID 145469396) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The InChIKey is OPCGNMCQKGECGX-HCFKQQSISA-N. The full InChI is InChI=1S/C34H52FN3O6/c1-7-23(4)32(34(41)37-19-25-11-13-27(35)14-12-25)38-33(40)28(22(2)3)18-30(39)29(36)21-43-20-26-10-9-24(5)31(17-26)44-16-8-15-42-6/h9-14,17,22-23,28-30,32,39H,7-8,15-16,18-21,36H2,1-6H3,(H,37,41)(H,38,40)/t23-,28-,29-,30-,32-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide has a molecular weight of 617.80 g/mol, XLogP of 4.26, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is sourced from PubChem (CID 145469396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).