tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate

C32H45ClN4O5 — CID 175157695

About tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate

tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate (PubChem CID 175157695) has the molecular formula C32H45ClN4O5 and a molecular weight of 601.19 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate
• PubChem CID: 175157695
• Molecular Formula: C32H45ClN4O5
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate
• SMILES: COCC(N)C(=O)N(C)C1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)OC(C)(C)C)Cc2cccc(C)n2)C1
• InChI: InChI=1S/C32H45ClN4O5/c1-22-9-7-10-26(35-22)17-24(18-28(38)42-31(2,3)4)29(39)37-16-8-15-32(21-37,19-23-11-13-25(33)14-12-23)36(5)30(40)27(34)20-41-6/h7,9-14,24,27H,8,15-21,34H2,1-6H3
• InChIKey: XXZMRLBAMFXTTF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate (CID 175157695) is tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate is COCC(N)C(=O)N(C)C1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)OC(C)(C)C)Cc2cccc(C)n2)C1.

What is the InChIKey of tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate?

The InChIKey is XXZMRLBAMFXTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O5/c1-22-9-7-10-26(35-22)17-24(18-28(38)42-31(2,3)4)29(39)37-16-8-15-32(21-37,19-23-11-13-25(33)14-12-23)36(5)30(40)27(34)20-41-6/h7,9-14,24,27H,8,15-21,34H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate?

tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate has a molecular weight of 601.19 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 175157695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).