N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

C22H33N3O4 — CID 97496251

About N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 97496251) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
• PubChem CID: 97496251
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)COC)CC1
• InChI: InChI=1S/C22H33N3O4/c1-5-16(3)23-22(28)20(24-21(27)18-9-7-6-8-15(18)2)17-10-12-25(13-11-17)19(26)14-29-4/h6-9,16-17,20H,5,10-14H2,1-4H3,(H,23,28)(H,24,27)/t16-,20+/m1/s1
• InChIKey: UZOJWTRMQWJKKR-UZLBHIALSA-N
• XLogP: 1.89
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The IUPAC name of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 97496251) is N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The canonical SMILES for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)COC)CC1.

What is the InChIKey of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

The InChIKey is UZOJWTRMQWJKKR-UZLBHIALSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-5-16(3)23-22(28)20(24-21(27)18-9-7-6-8-15(18)2)17-10-12-25(13-11-17)19(26)14-29-4/h6-9,16-17,20H,5,10-14H2,1-4H3,(H,23,28)(H,24,27)/t16-,20+/m1/s1.

What are the key properties of N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?

N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 403.52 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 97496251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).