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

C32H48FN3O6 — CID 71019514

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

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 71019514) has the molecular formula C32H48FN3O6 and a molecular weight of 589.75 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
• PubChem CID: 71019514
• Molecular Formula: C32H48FN3O6
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.35
• IUPAC Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C)C(N)=O
• InChI: InChI=1S/C32H48FN3O6/c1-6-21(4)30(31(35)38)36-32(39)26(20(2)3)17-28(37)27(34)19-41-18-22-8-13-25(23-9-11-24(33)12-10-23)29(16-22)42-15-7-14-40-5/h8-13,16,20-21,26-28,30,37H,6-7,14-15,17-19,34H2,1-5H3,(H2,35,38)(H,36,39)/t21-,26-,27-,28-,30-/m0/s1
• InChIKey: KXKJEDBMDBKBEU-ZODAUBMMSA-N
• XLogP: 3.79
• TPSA: 146.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	3.79
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-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide (CID 71019514) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide.

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

The canonical SMILES for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C)C(N)=O.

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

The InChIKey is KXKJEDBMDBKBEU-ZODAUBMMSA-N. The full InChI is InChI=1S/C32H48FN3O6/c1-6-21(4)30(31(35)38)36-32(39)26(20(2)3)17-28(37)27(34)19-41-18-22-8-13-25(23-9-11-24(33)12-10-23)29(16-22)42-15-7-14-40-5/h8-13,16,20-21,26-28,30,37H,6-7,14-15,17-19,34H2,1-5H3,(H2,35,38)(H,36,39)/t21-,26-,27-,28-,30-/m0/s1.

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

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 589.75 g/mol, XLogP of 3.79, 19 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-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 71019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).