tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

C37H40F2N2O4 — CID 123354335

About tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 123354335) has the molecular formula C37H40F2N2O4 and a molecular weight of 614.73 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 123354335
• Molecular Formula: C37H40F2N2O4
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.30
• IUPAC Name: tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(Cc2cccc(NC(=O)C(c3ccc(Cn4cc5cc(F)c(F)cc5c4O)cc3)C3CCCC3)c2)CC1
• InChI: InChI=1S/C37H40F2N2O4/c1-36(2,3)45-35(44)37(15-16-37)20-24-7-6-10-28(17-24)40-33(42)32(25-8-4-5-9-25)26-13-11-23(12-14-26)21-41-22-27-18-30(38)31(39)19-29(27)34(41)43/h6-7,10-14,17-19,22,25,32,43H,4-5,8-9,15-16,20-21H2,1-3H3,(H,40,42)
• InChIKey: NMPWTQOTUTZLOT-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (CID 123354335) is tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(Cc2cccc(NC(=O)C(c3ccc(Cn4cc5cc(F)c(F)cc5c4O)cc3)C3CCCC3)c2)CC1.

What is the InChIKey of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is NMPWTQOTUTZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N2O4/c1-36(2,3)45-35(44)37(15-16-37)20-24-7-6-10-28(17-24)40-33(42)32(25-8-4-5-9-25)26-13-11-23(12-14-26)21-41-22-27-18-30(38)31(39)19-29(27)34(41)43/h6-7,10-14,17-19,22,25,32,43H,4-5,8-9,15-16,20-21H2,1-3H3,(H,40,42).

What are the key properties of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 8.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123354335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).