4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

C27H35ClN4O5 — CID 146584389

About 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (PubChem CID 146584389) has the molecular formula C27H35ClN4O5 and a molecular weight of 531.05 g/mol. Its IUPAC name is 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
• PubChem CID: 146584389
• Molecular Formula: C27H35ClN4O5
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.23
• IUPAC Name: 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
• SMILES: COCC(N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2cccc(C)n2)C1
• InChI: InChI=1S/C27H35ClN4O5/c1-18-5-3-6-22(30-18)13-20(14-24(33)34)26(36)32-12-4-11-27(17-32,31-25(35)23(29)16-37-2)15-19-7-9-21(28)10-8-19/h3,5-10,20,23H,4,11-17,29H2,1-2H3,(H,31,35)(H,33,34)/t20?,23?,27-/m1/s1
• InChIKey: UDPJNOLEPLCPRT-LTFVAXTNSA-N
• XLogP: 2.37
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?

The IUPAC name of 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (CID 146584389) is 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?

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

What is the InChIKey of 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?

The InChIKey is UDPJNOLEPLCPRT-LTFVAXTNSA-N. The full InChI is InChI=1S/C27H35ClN4O5/c1-18-5-3-6-22(30-18)13-20(14-24(33)34)26(36)32-12-4-11-27(17-32,31-25(35)23(29)16-37-2)15-19-7-9-21(28)10-8-19/h3,5-10,20,23H,4,11-17,29H2,1-2H3,(H,31,35)(H,33,34)/t20?,23?,27-/m1/s1.

What are the key properties of 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?

4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid has a molecular weight of 531.05 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 146584389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).