(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

C33H52FN3O5 — CID 25267653

About (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (PubChem CID 25267653) has the molecular formula C33H52FN3O5 and a molecular weight of 589.79 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• PubChem CID: 25267653
• Molecular Formula: C33H52FN3O5
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.39
• IUPAC Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@@H](CNc1ccc(F)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C33H52FN3O5/c1-7-23(4)30(19-36-27-13-11-26(34)12-14-27)37-33(39)28(22(2)3)18-31(38)29(35)21-41-20-25-10-9-24(5)32(17-25)42-16-8-15-40-6/h9-14,17,22-23,28-31,36,38H,7-8,15-16,18-21,35H2,1-6H3,(H,37,39)/t23-,28-,29-,30+,31-/m0/s1
• InChIKey: NDGJWAPSBXMION-NLBHBUGGSA-N
• XLogP: 5.06
• TPSA: 115.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	5.06
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-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (CID 25267653) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is CC[C@H](C)[C@@H](CNc1ccc(F)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C.

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

The InChIKey is NDGJWAPSBXMION-NLBHBUGGSA-N. The full InChI is InChI=1S/C33H52FN3O5/c1-7-23(4)30(19-36-27-13-11-26(34)12-14-27)37-33(39)28(22(2)3)18-31(38)29(35)21-41-20-25-10-9-24(5)32(17-25)42-16-8-15-40-6/h9-14,17,22-23,28-31,36,38H,7-8,15-16,18-21,35H2,1-6H3,(H,37,39)/t23-,28-,29-,30+,31-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-fluoroanilino)-3-methylpentan-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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide has a molecular weight of 589.79 g/mol, XLogP of 5.06, 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-fluoroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is sourced from PubChem (CID 25267653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).