N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide

C38H51F2N3O6 — CID 143795912

About N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide

N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide (PubChem CID 143795912) has the molecular formula C38H51F2N3O6 and a molecular weight of 683.84 g/mol. Its IUPAC name is N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide
• PubChem CID: 143795912
• Molecular Formula: C38H51F2N3O6
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.37
• IUPAC Name: N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide
• SMILES: CCC(C)C(CNC(=O)c1ccc(F)cc1)NC(=O)[C@@H](CCC(N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)O
• InChI: InChI=1S/C38H51F2N3O6/c1-5-25(2)35(22-42-37(45)29-10-14-31(40)15-11-29)43-38(46)33(26(3)44)18-16-32(41)24-48-23-27-7-17-34(28-8-12-30(39)13-9-28)36(21-27)49-20-6-19-47-4/h7-15,17,21,25-26,32-33,35,44H,5-6,16,18-20,22-24,41H2,1-4H3,(H,42,45)(H,43,46)/t25?,26?,32?,33-,35?/m0/s1
• InChIKey: LUSFBGDJQRKCRB-OIWYJTGMSA-N
• XLogP: 5.63
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	5.63
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 N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide?

The IUPAC name of N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide (CID 143795912) is N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide.

What is the SMILES notation for N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide?

The canonical SMILES for N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide is CCC(C)C(CNC(=O)c1ccc(F)cc1)NC(=O)[C@@H](CCC(N)COCc1ccc(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)O.

What is the InChIKey of N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide?

The InChIKey is LUSFBGDJQRKCRB-OIWYJTGMSA-N. The full InChI is InChI=1S/C38H51F2N3O6/c1-5-25(2)35(22-42-37(45)29-10-14-31(40)15-11-29)43-38(46)33(26(3)44)18-16-32(41)24-48-23-27-7-17-34(28-8-12-30(39)13-9-28)36(21-27)49-20-6-19-47-4/h7-15,17,21,25-26,32-33,35,44H,5-6,16,18-20,22-24,41H2,1-4H3,(H,42,45)(H,43,46)/t25?,26?,32?,33-,35?/m0/s1.

What are the key properties of N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide?

N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide has a molecular weight of 683.84 g/mol, XLogP of 5.63, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-5-amino-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-2-(1-hydroxyethyl)hexanoyl]amino]-3-methylpentyl]-4-fluorobenzamide is sourced from PubChem (CID 143795912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).