tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate

C36H46N4O4 — CID 140840656

About tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (PubChem CID 140840656) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 140840656
• Molecular Formula: C36H46N4O4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.35
• IUPAC Name: tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
• SMILES: CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1
• InChI: InChI=1S/C36H46N4O4/c1-24(41)40(7)30-19-13-25(14-20-30)21-32(42)38-29-22-31(26-11-9-8-10-12-26)33(37-23-29)27-15-17-28(18-16-27)36(5,6)39-34(43)44-35(2,3)4/h8-12,15-18,22-23,25,30H,13-14,19-21H2,1-7H3,(H,38,42)(H,39,43)
• InChIKey: LEGQDMYXWUEAAF-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate (CID 140840656) is tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is CC(=O)N(C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c(-c3ccccc3)c2)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

The InChIKey is LEGQDMYXWUEAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-24(41)40(7)30-19-13-25(14-20-30)21-32(42)38-29-22-31(26-11-9-8-10-12-26)33(37-23-29)27-15-17-28(18-16-27)36(5,6)39-34(43)44-35(2,3)4/h8-12,15-18,22-23,25,30H,13-14,19-21H2,1-7H3,(H,38,42)(H,39,43).

What are the key properties of tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140840656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).