1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene

C31H40N4O5S — CID 142896286

About 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene

1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene (PubChem CID 142896286) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene.

Molecular Properties

• Compound Name: 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene
• PubChem CID: 142896286
• Molecular Formula: C31H40N4O5S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.27
• IUPAC Name: 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene
• SMILES: C[C@@H](NC(=O)c1cc(C(=O)NC[C@@H](O)C2CCCN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.Cc1ccccc1
• InChI: InChI=1S/C24H32N4O5S.C7H8/c1-16(17-8-5-4-6-9-17)27-24(31)19-12-18(13-20(14-19)28(2)34(3,32)33)23(30)26-15-22(29)21-10-7-11-25-21;1-7-5-3-2-4-6-7/h4-6,8-9,12-14,16,21-22,25,29H,7,10-11,15H2,1-3H3,(H,26,30)(H,27,31);2-6H,1H3/t16-,21?,22-;/m1./s1
• InChIKey: ZMYRPVJRHCYWCI-ATMDQOMGSA-N
• XLogP: 3.41
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene?

The IUPAC name of 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene (CID 142896286) is 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene.

What is the SMILES notation for 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene?

The canonical SMILES for 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene is C[C@@H](NC(=O)c1cc(C(=O)NC[C@@H](O)C2CCCN2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.Cc1ccccc1.

What is the InChIKey of 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene?

The InChIKey is ZMYRPVJRHCYWCI-ATMDQOMGSA-N. The full InChI is InChI=1S/C24H32N4O5S.C7H8/c1-16(17-8-5-4-6-9-17)27-24(31)19-12-18(13-20(14-19)28(2)34(3,32)33)23(30)26-15-22(29)21-10-7-11-25-21;1-7-5-3-2-4-6-7/h4-6,8-9,12-14,16,21-22,25,29H,7,10-11,15H2,1-3H3,(H,26,30)(H,27,31);2-6H,1H3/t16-,21?,22-;/m1./s1.

What are the key properties of 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene?

1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene has a molecular weight of 580.75 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene is sourced from PubChem (CID 142896286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).