tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

C36H43N5O4 — CID 160666814

About tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 160666814) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 160666814
• Molecular Formula: C36H43N5O4
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.33
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1cccc(Oc2cc(C(=O)Nc3cc(CN4CCC[C@H](NC(=O)OC(C)(C)C)C4)cc(-n4cnc(C)c4)c3)ccc2C)c1
• InChI: InChI=1S/C36H43N5O4/c1-24-9-7-11-32(15-24)44-33-18-28(13-12-25(33)2)34(42)38-30-16-27(17-31(19-30)41-20-26(3)37-23-41)21-40-14-8-10-29(22-40)39-35(43)45-36(4,5)6/h7,9,11-13,15-20,23,29H,8,10,14,21-22H2,1-6H3,(H,38,42)(H,39,43)/t29-/m0/s1
• InChIKey: PYFIVPGNRAEMDC-LJAQVGFWSA-N
• XLogP: 7.33
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate (CID 160666814) is tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is Cc1cccc(Oc2cc(C(=O)Nc3cc(CN4CCC[C@H](NC(=O)OC(C)(C)C)C4)cc(-n4cnc(C)c4)c3)ccc2C)c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is PYFIVPGNRAEMDC-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-24-9-7-11-32(15-24)44-33-18-28(13-12-25(33)2)34(42)38-30-16-27(17-31(19-30)41-20-26(3)37-23-41)21-40-14-8-10-29(22-40)39-35(43)45-36(4,5)6/h7,9,11-13,15-20,23,29H,8,10,14,21-22H2,1-6H3,(H,38,42)(H,39,43)/t29-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 609.77 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-(3-methylphenoxy)benzoyl]amino]phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 160666814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).