(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C32H47FN6O6 — CID 67321417

IUPAC(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCCCN(C(=O)c1nnn(-c2ccccc2F)c1CCCCOC)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H47FN6O6/c1-6-14-37(30(41)27-25(13-9-10-17-44-5)39(35-34-27)24-12-8-7-11-23(24)33)26-20-22(29(40)36-15-18-45-19-16-36)21-38(31(42)43)28(26)32(2,3)4/h7-8,11-12,22,26,28H,6,9-10,13-21H2,1-5H3,(H,42,43)/t22-,26+,28?/m1/s1
InChIKeyKGOSQNAGLJYIPB-LPDJLZBGSA-N
MW630.76 g/mol
LogP3.87
Rot. Bonds11

About (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67321417) has the molecular formula C32H47FN6O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
PubChem CID67321417
Molecular FormulaC32H47FN6O6
Molecular Weight630.76 g/mol
Exact Mass630.35
IUPAC Name(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
SMILESCCCN(C(=O)c1nnn(-c2ccccc2F)c1CCCCOC)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C32H47FN6O6/c1-6-14-37(30(41)27-25(13-9-10-17-44-5)39(35-34-27)24-12-8-7-11-23(24)33)26-20-22(29(40)36-15-18-45-19-16-36)21-38(31(42)43)28(26)32(2,3)4/h7-8,11-12,22,26,28H,6,9-10,13-21H2,1-5H3,(H,42,43)/t22-,26+,28?/m1/s1
InChIKeyKGOSQNAGLJYIPB-LPDJLZBGSA-N
XLogP3.87
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic 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 (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67321417) is (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is CCCN(C(=O)c1nnn(-c2ccccc2F)c1CCCCOC)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is KGOSQNAGLJYIPB-LPDJLZBGSA-N. The full InChI is InChI=1S/C32H47FN6O6/c1-6-14-37(30(41)27-25(13-9-10-17-44-5)39(35-34-27)24-12-8-7-11-23(24)33)26-20-22(29(40)36-15-18-45-19-16-36)21-38(31(42)43)28(26)32(2,3)4/h7-8,11-12,22,26,28H,6,9-10,13-21H2,1-5H3,(H,42,43)/t22-,26+,28?/m1/s1.
What are the key properties of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?
(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 630.76 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-propylamino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).