[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate

C28H30ClN5O4 — CID 66622624

About [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate

[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate (PubChem CID 66622624) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate
• PubChem CID: 66622624
• Molecular Formula: C28H30ClN5O4
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.20
• IUPAC Name: [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate
• SMILES: NCC(=O)N1CCC(COC(=O)Nc2ccc(-c3ccccc3)cn2)(C(C(N)=O)c2ccccc2Cl)CC1
• InChI: InChI=1S/C28H30ClN5O4/c29-22-9-5-4-8-21(22)25(26(31)36)28(12-14-34(15-13-28)24(35)16-30)18-38-27(37)33-23-11-10-20(17-32-23)19-6-2-1-3-7-19/h1-11,17,25H,12-16,18,30H2,(H2,31,36)(H,32,33,37)
• InChIKey: AEPGTFKWBZHDDX-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 140.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate?

The IUPAC name of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate (CID 66622624) is [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate.

What is the SMILES notation for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate?

The canonical SMILES for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate is NCC(=O)N1CCC(COC(=O)Nc2ccc(-c3ccccc3)cn2)(C(C(N)=O)c2ccccc2Cl)CC1.

What is the InChIKey of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate?

The InChIKey is AEPGTFKWBZHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c29-22-9-5-4-8-21(22)25(26(31)36)28(12-14-34(15-13-28)24(35)16-30)18-38-27(37)33-23-11-10-20(17-32-23)19-6-2-1-3-7-19/h1-11,17,25H,12-16,18,30H2,(H2,31,36)(H,32,33,37).

What are the key properties of [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate?

[1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate has a molecular weight of 536.03 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-aminoacetyl)-4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]piperidin-4-yl]methyl N-(5-phenyl-2-pyridinyl)carbamate is sourced from PubChem (CID 66622624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).