tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate

C37H49N3O4 — CID 22950109

About tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate

tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate (PubChem CID 22950109) has the molecular formula C37H49N3O4 and a molecular weight of 599.82 g/mol. Its IUPAC name is tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
• PubChem CID: 22950109
• Molecular Formula: C37H49N3O4
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.37
• IUPAC Name: tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
• SMILES: Cc1cc(CCCC(CC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)c2cccnc2)C(C)(C)C)ccc1-c1ccccc1
• InChI: InChI=1S/C37H49N3O4/c1-25-22-27(19-20-31(25)28-15-10-9-11-16-28)14-12-17-29(23-32(41)44-37(6,7)8)34(42)40-33(36(3,4)5)35(43)39-26(2)30-18-13-21-38-24-30/h9-11,13,15-16,18-22,24,26,29,33H,12,14,17,23H2,1-8H3,(H,39,43)(H,40,42)
• InChIKey: SVVYWHVAZPGXJA-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The IUPAC name of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate (CID 22950109) is tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate.

What is the SMILES notation for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The canonical SMILES for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate is Cc1cc(CCCC(CC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(C)c2cccnc2)C(C)(C)C)ccc1-c1ccccc1.

What is the InChIKey of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

The InChIKey is SVVYWHVAZPGXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O4/c1-25-22-27(19-20-31(25)28-15-10-9-11-16-28)14-12-17-29(23-32(41)44-37(6,7)8)34(42)40-33(36(3,4)5)35(43)39-26(2)30-18-13-21-38-24-30/h9-11,13,15-16,18-22,24,26,29,33H,12,14,17,23H2,1-8H3,(H,39,43)(H,40,42).

What are the key properties of tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate?

tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate has a molecular weight of 599.82 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate is sourced from PubChem (CID 22950109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).