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

C33H49F2N3O6 — CID 25032476

IUPAC(2S,4S,5S)-5-amino-6-[[4-fluoro-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(F)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C33H49F2N3O6/c1-6-22(4)31(33(41)37-18-23-8-11-25(34)12-9-23)38-32(40)26(21(2)3)17-29(39)28(36)20-43-19-24-10-13-27(35)30(16-24)44-15-7-14-42-5/h8-13,16,21-22,26,28-29,31,39H,6-7,14-15,17-20,36H2,1-5H3,(H,37,41)(H,38,40)/t22-,26-,28-,29-,31-/m0/s1
InChIKeyBIWLLTYAECQIPI-BBWGINGHSA-N
MW621.77 g/mol
LogP4.09
Rot. Bonds20

About (2S,4S,5S)-5-amino-6-[[4-fluoro-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-fluoro-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 25032476) has the molecular formula C33H49F2N3O6 and a molecular weight of 621.77 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[[4-fluoro-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-fluoro-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 CID25032476
Molecular FormulaC33H49F2N3O6
Molecular Weight621.77 g/mol
Exact Mass621.36
IUPAC Name(2S,4S,5S)-5-amino-6-[[4-fluoro-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(F)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C33H49F2N3O6/c1-6-22(4)31(33(41)37-18-23-8-11-25(34)12-9-23)38-32(40)26(21(2)3)17-29(39)28(36)20-43-19-24-10-13-27(35)30(16-24)44-15-7-14-42-5/h8-13,16,21-22,26,28-29,31,39H,6-7,14-15,17-20,36H2,1-5H3,(H,37,41)(H,38,40)/t22-,26-,28-,29-,31-/m0/s1
InChIKeyBIWLLTYAECQIPI-BBWGINGHSA-N
XLogP4.09
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.77
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-amino-6-[[4-fluoro-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-fluoro-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-fluoro-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 25032476) is (2S,4S,5S)-5-amino-6-[[4-fluoro-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-fluoro-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-fluoro-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(F)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[[4-fluoro-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 BIWLLTYAECQIPI-BBWGINGHSA-N. The full InChI is InChI=1S/C33H49F2N3O6/c1-6-22(4)31(33(41)37-18-23-8-11-25(34)12-9-23)38-32(40)26(21(2)3)17-29(39)28(36)20-43-19-24-10-13-27(35)30(16-24)44-15-7-14-42-5/h8-13,16,21-22,26,28-29,31,39H,6-7,14-15,17-20,36H2,1-5H3,(H,37,41)(H,38,40)/t22-,26-,28-,29-,31-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[[4-fluoro-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-fluoro-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 621.77 g/mol, XLogP of 4.09, 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-6-[[4-fluoro-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 25032476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).