tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate

C32H37FN4O4S — CID 58488237

IUPACtert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate
SMILESCc1ccc(C[C@H](CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C32H37FN4O4S/c1-20-8-9-21(16-34-20)12-22(13-28(38)40-31(2,3)4)19-37(30(39)41-32(5,6)7)29-36-18-26(42-29)23-10-11-24-17-35-27(33)15-25(24)14-23/h8-11,14-18,22H,12-13,19H2,1-7H3/t22-/m1/s1
InChIKeyKOBCHKGUABQMTB-JOCHJYFZSA-N
MW592.74 g/mol
LogP7.53
Rot. Bonds8

About tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate

tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate (PubChem CID 58488237) has the molecular formula C32H37FN4O4S and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate
PubChem CID58488237
Molecular FormulaC32H37FN4O4S
Molecular Weight592.74 g/mol
Exact Mass592.25
IUPAC Nametert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate
SMILESCc1ccc(C[C@H](CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C32H37FN4O4S/c1-20-8-9-21(16-34-20)12-22(13-28(38)40-31(2,3)4)19-37(30(39)41-32(5,6)7)29-36-18-26(42-29)23-10-11-24-17-35-27(33)15-25(24)14-23/h8-11,14-18,22H,12-13,19H2,1-7H3/t22-/m1/s1
InChIKeyKOBCHKGUABQMTB-JOCHJYFZSA-N
XLogP7.53
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate 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 tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate (CID 58488237) is tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate is Cc1ccc(C[C@H](CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1.
What is the InChIKey of tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate?
The InChIKey is KOBCHKGUABQMTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37FN4O4S/c1-20-8-9-21(16-34-20)12-22(13-28(38)40-31(2,3)4)19-37(30(39)41-32(5,6)7)29-36-18-26(42-29)23-10-11-24-17-35-27(33)15-25(24)14-23/h8-11,14-18,22H,12-13,19H2,1-7H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate?
tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate has a molecular weight of 592.74 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(6-methyl-3-pyridinyl)butanoate is sourced from PubChem (CID 58488237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).