tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

C35H42N2O4 — CID 58136355

About tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 58136355) has the molecular formula C35H42N2O4 and a molecular weight of 554.73 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 58136355
• Molecular Formula: C35H42N2O4
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
• SMILES: Cc1cccn(Cc2ccc(C(C(=O)Nc3cccc(CC4(C(=O)OC(C)(C)C)CC4)c3)C3CCCC3)cc2)c1=O
• InChI: InChI=1S/C35H42N2O4/c1-24-9-8-20-37(32(24)39)23-25-14-16-28(17-15-25)30(27-11-5-6-12-27)31(38)36-29-13-7-10-26(21-29)22-35(18-19-35)33(40)41-34(2,3)4/h7-10,13-17,20-21,27,30H,5-6,11-12,18-19,22-23H2,1-4H3,(H,36,38)
• InChIKey: NZBUDCBZDIBEAD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (CID 58136355) is tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is Cc1cccn(Cc2ccc(C(C(=O)Nc3cccc(CC4(C(=O)OC(C)(C)C)CC4)c3)C3CCCC3)cc2)c1=O.

What is the InChIKey of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

The InChIKey is NZBUDCBZDIBEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O4/c1-24-9-8-20-37(32(24)39)23-25-14-16-28(17-15-25)30(27-11-5-6-12-27)31(38)36-29-13-7-10-26(21-29)22-35(18-19-35)33(40)41-34(2,3)4/h7-10,13-17,20-21,27,30H,5-6,11-12,18-19,22-23H2,1-4H3,(H,36,38).

What are the key properties of tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?

tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 554.73 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 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-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58136355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).