(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid

C40H51F4N3O6 — CID 69321517

IUPAC(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@H](N)C(c2cc(F)cc(C(F)(F)F)c2)C(C(=O)O)c2ccc(C)c(O)c2)c1
InChIInChI=1S/C40H51F4N3O6/c1-7-13-47(14-8-2)37(49)28-15-24(5)16-29(17-28)39(52)53-33(22-46-12-11-23(3)4)36(45)34(27-18-30(40(42,43)44)21-31(41)19-27)35(38(50)51)26-10-9-25(6)32(48)20-26/h9-10,15-21,23,33-36,46,48H,7-8,11-14,22,45H2,1-6H3,(H,50,51)/t33-,34?,35?,36+/m1/s1
InChIKeyQSVSSKZYRZCLBB-LLJGSDGTSA-N
MW745.85 g/mol
LogP7.57
Rot. Bonds18

About (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid

(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid (PubChem CID 69321517) has the molecular formula C40H51F4N3O6 and a molecular weight of 745.85 g/mol. Its IUPAC name is (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid.

Molecular Properties

Compound Name(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid
PubChem CID69321517
Molecular FormulaC40H51F4N3O6
Molecular Weight745.85 g/mol
Exact Mass745.37
IUPAC Name(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@H](N)C(c2cc(F)cc(C(F)(F)F)c2)C(C(=O)O)c2ccc(C)c(O)c2)c1
InChIInChI=1S/C40H51F4N3O6/c1-7-13-47(14-8-2)37(49)28-15-24(5)16-29(17-28)39(52)53-33(22-46-12-11-23(3)4)36(45)34(27-18-30(40(42,43)44)21-31(41)19-27)35(38(50)51)26-10-9-25(6)32(48)20-26/h9-10,15-21,23,33-36,46,48H,7-8,11-14,22,45H2,1-6H3,(H,50,51)/t33-,34?,35?,36+/m1/s1
InChIKeyQSVSSKZYRZCLBB-LLJGSDGTSA-N
XLogP7.57
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.85
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid?
The IUPAC name of (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid (CID 69321517) is (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid.
What is the SMILES notation for (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid?
The canonical SMILES for (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCCC(C)C)[C@H](N)C(c2cc(F)cc(C(F)(F)F)c2)C(C(=O)O)c2ccc(C)c(O)c2)c1.
What is the InChIKey of (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid?
The InChIKey is QSVSSKZYRZCLBB-LLJGSDGTSA-N. The full InChI is InChI=1S/C40H51F4N3O6/c1-7-13-47(14-8-2)37(49)28-15-24(5)16-29(17-28)39(52)53-33(22-46-12-11-23(3)4)36(45)34(27-18-30(40(42,43)44)21-31(41)19-27)35(38(50)51)26-10-9-25(6)32(48)20-26/h9-10,15-21,23,33-36,46,48H,7-8,11-14,22,45H2,1-6H3,(H,50,51)/t33-,34?,35?,36+/m1/s1.
What are the key properties of (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid?
(4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid has a molecular weight of 745.85 g/mol, XLogP of 7.57, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-amino-5-[3-(dipropylcarbamoyl)-5-methylbenzoyl]oxy-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-hydroxy-4-methylphenyl)-6-(3-methylbutylamino)hexanoic acid is sourced from PubChem (CID 69321517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).