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

C39H53F2N3O6 — CID 25032473

IUPAC(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C39H53F2N3O6/c1-6-26(4)37(39(47)43-22-27-8-13-30(40)14-9-27)44-38(46)33(25(2)3)21-35(45)34(42)24-49-23-28-10-17-32(29-11-15-31(41)16-12-29)36(20-28)50-19-7-18-48-5/h8-17,20,25-26,33-35,37,45H,6-7,18-19,21-24,42H2,1-5H3,(H,43,47)(H,44,46)/t26-,33-,34-,35-,37-/m0/s1
InChIKeyRRLXQJOVQGXSIW-AACFJSHFSA-N
MW697.86 g/mol
LogP5.76
Rot. Bonds21

About (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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 25032473) has the molecular formula C39H53F2N3O6 and a molecular weight of 697.86 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID25032473
Molecular FormulaC39H53F2N3O6
Molecular Weight697.86 g/mol
Exact Mass697.39
IUPAC Name(2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C39H53F2N3O6/c1-6-26(4)37(39(47)43-22-27-8-13-30(40)14-9-27)44-38(46)33(25(2)3)21-35(45)34(42)24-49-23-28-10-17-32(29-11-15-31(41)16-12-29)36(20-28)50-19-7-18-48-5/h8-17,20,25-26,33-35,37,45H,6-7,18-19,21-24,42H2,1-5H3,(H,43,47)(H,44,46)/t26-,33-,34-,35-,37-/m0/s1
InChIKeyRRLXQJOVQGXSIW-AACFJSHFSA-N
XLogP5.76
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 55.76
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-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 25032473) is (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c2ccc(F)cc2)c(OCCCOC)c1)C(C)C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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 RRLXQJOVQGXSIW-AACFJSHFSA-N. The full InChI is InChI=1S/C39H53F2N3O6/c1-6-26(4)37(39(47)43-22-27-8-13-30(40)14-9-27)44-38(46)33(25(2)3)21-35(45)34(42)24-49-23-28-10-17-32(29-11-15-31(41)16-12-29)36(20-28)50-19-7-18-48-5/h8-17,20,25-26,33-35,37,45H,6-7,18-19,21-24,42H2,1-5H3,(H,43,47)(H,44,46)/t26-,33-,34-,35-,37-/m0/s1.
What are the key properties of (2S,4S,5S)-5-amino-6-[[4-(4-fluorophenyl)-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-(4-fluorophenyl)-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 697.86 g/mol, XLogP of 5.76, 21 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-(4-fluorophenyl)-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 25032473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).