5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid

C39H46F6N4O7S — CID 163517977

IUPAC5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N(CCCC(N)=O)CCCc1ccccc1OCCCCC(=O)O
InChIInChI=1S/C39H46F6N4O7S/c1-2-11-30-37(56-27-24-31(57-25-27)39(43,44)45,18-10-22-49(30)35(53)34-28(38(40,41)42)14-7-19-47-34)36(54)48(21-9-16-32(46)50)20-8-13-26-12-3-4-15-29(26)55-23-6-5-17-33(51)52/h3-4,7,12,14-15,19,24-25,30H,2,5-6,8-11,13,16-18,20-23H2,1H3,(H2,46,50)(H,51,52)/t30-,37+/m1/s1
InChIKeyDIJOXUWEYWSKHU-RZFQCGOMSA-N
MW828.87 g/mol
LogP7.76
Rot. Bonds20

About 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid

5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid (PubChem CID 163517977) has the molecular formula C39H46F6N4O7S and a molecular weight of 828.87 g/mol. Its IUPAC name is 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid
PubChem CID163517977
Molecular FormulaC39H46F6N4O7S
Molecular Weight828.87 g/mol
Exact Mass828.30
IUPAC Name5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N(CCCC(N)=O)CCCc1ccccc1OCCCCC(=O)O
InChIInChI=1S/C39H46F6N4O7S/c1-2-11-30-37(56-27-24-31(57-25-27)39(43,44)45,18-10-22-49(30)35(53)34-28(38(40,41)42)14-7-19-47-34)36(54)48(21-9-16-32(46)50)20-8-13-26-12-3-4-15-29(26)55-23-6-5-17-33(51)52/h3-4,7,12,14-15,19,24-25,30H,2,5-6,8-11,13,16-18,20-23H2,1H3,(H2,46,50)(H,51,52)/t30-,37+/m1/s1
InChIKeyDIJOXUWEYWSKHU-RZFQCGOMSA-N
XLogP7.76
TPSA152.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid (CID 163517977) is 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N(CCCC(N)=O)CCCc1ccccc1OCCCCC(=O)O.
What is the InChIKey of 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid?
The InChIKey is DIJOXUWEYWSKHU-RZFQCGOMSA-N. The full InChI is InChI=1S/C39H46F6N4O7S/c1-2-11-30-37(56-27-24-31(57-25-27)39(43,44)45,18-10-22-49(30)35(53)34-28(38(40,41)42)14-7-19-47-34)36(54)48(21-9-16-32(46)50)20-8-13-26-12-3-4-15-29(26)55-23-6-5-17-33(51)52/h3-4,7,12,14-15,19,24-25,30H,2,5-6,8-11,13,16-18,20-23H2,1H3,(H2,46,50)(H,51,52)/t30-,37+/m1/s1.
What are the key properties of 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid?
5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid has a molecular weight of 828.87 g/mol, XLogP of 7.76, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(4-amino-4-oxobutyl)-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]amino]propyl]phenoxy]pentanoic acid is sourced from PubChem (CID 163517977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).