N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

C26H37N3O5S — CID 125055382

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 125055382) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
• PubChem CID: 125055382
• Molecular Formula: C26H37N3O5S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H37N3O5S/c1-20(25(31)27-26(2,3)4)28(19-21-12-10-15-23(18-21)34-5)24(30)16-11-17-29(35(6,32)33)22-13-8-7-9-14-22/h7-10,12-15,18,20H,11,16-17,19H2,1-6H3,(H,27,31)/t20-/m1/s1
• InChIKey: JBSVIRVSFYTUMX-HXUWFJFHSA-N
• XLogP: 3.57
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide (CID 125055382) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide.

What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is COc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?

The InChIKey is JBSVIRVSFYTUMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-20(25(31)27-26(2,3)4)28(19-21-12-10-15-23(18-21)34-5)24(30)16-11-17-29(35(6,32)33)22-13-8-7-9-14-22/h7-10,12-15,18,20H,11,16-17,19H2,1-6H3,(H,27,31)/t20-/m1/s1.

What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide?

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 503.67 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125055382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).