N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide

C30H33N5O3 — CID 102174636

About N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide

N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide (PubChem CID 102174636) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide
• PubChem CID: 102174636
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide
• SMILES: C[C@@H](Cn1cc(COc2ccccc2)nn1)NC(=O)C(C)(C)N(Cc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C30H33N5O3/c1-23(19-34-21-26(32-33-34)22-38-27-17-11-6-12-18-27)31-29(37)30(2,3)35(20-24-13-7-4-8-14-24)28(36)25-15-9-5-10-16-25/h4-18,21,23H,19-20,22H2,1-3H3,(H,31,37)/t23-/m0/s1
• InChIKey: NLAORIYLPFYEJU-QHCPKHFHSA-N
• XLogP: 4.48
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide?

The IUPAC name of N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide (CID 102174636) is N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide.

What is the SMILES notation for N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide?

The canonical SMILES for N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide is C[C@@H](Cn1cc(COc2ccccc2)nn1)NC(=O)C(C)(C)N(Cc1ccccc1)C(=O)c1ccccc1.

What is the InChIKey of N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide?

The InChIKey is NLAORIYLPFYEJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-23(19-34-21-26(32-33-34)22-38-27-17-11-6-12-18-27)31-29(37)30(2,3)35(20-24-13-7-4-8-14-24)28(36)25-15-9-5-10-16-25/h4-18,21,23H,19-20,22H2,1-3H3,(H,31,37)/t23-/m0/s1.

What are the key properties of N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide?

N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide has a molecular weight of 511.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-methyl-1-oxo-1-[[(2S)-1-[4-(phenoxymethyl)triazol-1-yl]propan-2-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 102174636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).