N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide

C28H37N3O6S — CID 58699994

About N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide

N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 58699994) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide
• PubChem CID: 58699994
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide
• SMILES: CC1CC1COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CC(=O)CCN2)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C28H37N3O6S/c1-18-11-21(18)17-37-24-14-20(13-22(15-24)31(2)38(3,35)36)28(34)30-26(12-19-7-5-4-6-8-19)27(33)25-16-23(32)9-10-29-25/h4-8,13-15,18,21,25-27,29,33H,9-12,16-17H2,1-3H3,(H,30,34)/t18?,21?,25-,26+,27-/m1/s1
• InChIKey: ICBSYCUVPXRVHS-ZMSMJAHGSA-N
• XLogP: 2.14
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide?

The IUPAC name of N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide (CID 58699994) is N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide.

What is the SMILES notation for N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide?

The canonical SMILES for N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide is CC1CC1COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H]2CC(=O)CCN2)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide?

The InChIKey is ICBSYCUVPXRVHS-ZMSMJAHGSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-18-11-21(18)17-37-24-14-20(13-22(15-24)31(2)38(3,35)36)28(34)30-26(12-19-7-5-4-6-8-19)27(33)25-16-23(32)9-10-29-25/h4-8,13-15,18,21,25-27,29,33H,9-12,16-17H2,1-3H3,(H,30,34)/t18?,21?,25-,26+,27-/m1/s1.

What are the key properties of N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide?

N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 543.69 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-hydroxy-1-[(2R)-4-oxopiperidin-2-yl]-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methoxy]-5-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 58699994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).