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

C34H49FN4O6 — CID 25032474

IUPAC(2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C#N)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H49FN4O6/c1-6-23(4)32(34(42)38-19-24-9-12-27(35)13-10-24)39-33(41)28(22(2)3)17-30(40)29(37)21-44-20-25-8-11-26(18-36)31(16-25)45-15-7-14-43-5/h8-13,16,22-23,28-30,32,40H,6-7,14-15,17,19-21,37H2,1-5H3,(H,38,42)(H,39,41)/t23-,28-,29-,30-,32-/m0/s1
InChIKeyBJQXFXYFBZYRNI-HCFKQQSISA-N
MW628.79 g/mol
LogP3.83
Rot. Bonds20

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

(2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 25032474) has the molecular formula C34H49FN4O6 and a molecular weight of 628.79 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID25032474
Molecular FormulaC34H49FN4O6
Molecular Weight628.79 g/mol
Exact Mass628.36
IUPAC Name(2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C#N)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H49FN4O6/c1-6-23(4)32(34(42)38-19-24-9-12-27(35)13-10-24)39-33(41)28(22(2)3)17-30(40)29(37)21-44-20-25-8-11-26(18-36)31(16-25)45-15-7-14-43-5/h8-13,16,22-23,28-30,32,40H,6-7,14-15,17,19-21,37H2,1-5H3,(H,38,42)(H,39,41)/t23-,28-,29-,30-,32-/m0/s1
InChIKeyBJQXFXYFBZYRNI-HCFKQQSISA-N
XLogP3.83
TPSA155.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.79
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide (CID 25032474) is (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-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(C#N)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is BJQXFXYFBZYRNI-HCFKQQSISA-N. The full InChI is InChI=1S/C34H49FN4O6/c1-6-23(4)32(34(42)38-19-24-9-12-27(35)13-10-24)39-33(41)28(22(2)3)17-30(40)29(37)21-44-20-25-8-11-26(18-36)31(16-25)45-15-7-14-43-5/h8-13,16,22-23,28-30,32,40H,6-7,14-15,17,19-21,37H2,1-5H3,(H,38,42)(H,39,41)/t23-,28-,29-,30-,32-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 628.79 g/mol, XLogP of 3.83, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-amino-6-[[4-cyano-3-(3-methoxypropoxy)phenyl]methoxy]-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 25032474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).