4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide

C25H33N5O3 — CID 31349604

About 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide

4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide (PubChem CID 31349604) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide
• PubChem CID: 31349604
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide
• SMILES: Cc1cccc(CN2CCN(C(=O)CN(C)[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1
• InChI: InChI=1S/C25H33N5O3/c1-18-5-4-6-20(15-18)16-29-11-13-30(14-12-29)23(31)17-28(3)19(2)25(33)27-22-9-7-21(8-10-22)24(26)32/h4-10,15,19H,11-14,16-17H2,1-3H3,(H2,26,32)(H,27,33)/t19-/m1/s1
• InChIKey: AHMRCWBMIWJBDS-LJQANCHMSA-N
• XLogP: 1.70
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide?

The IUPAC name of 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide (CID 31349604) is 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide.

What is the SMILES notation for 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide?

The canonical SMILES for 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide is Cc1cccc(CN2CCN(C(=O)CN(C)[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)CC2)c1.

What is the InChIKey of 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide?

The InChIKey is AHMRCWBMIWJBDS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-5-4-6-20(15-18)16-29-11-13-30(14-12-29)23(31)17-28(3)19(2)25(33)27-22-9-7-21(8-10-22)24(26)32/h4-10,15,19H,11-14,16-17H2,1-3H3,(H2,26,32)(H,27,33)/t19-/m1/s1.

What are the key properties of 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide?

4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide has a molecular weight of 451.57 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 31349604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).