3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C36H40N4O5S — CID 75152899

About 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 75152899) has the molecular formula C36H40N4O5S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 75152899
• Molecular Formula: C36H40N4O5S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.27
• IUPAC Name: 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: CC(NC(=O)c1cc(C(=O)NC(CNC2c3ccccc3CC2O)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
• InChI: InChI=1S/C36H40N4O5S/c1-24(26-14-8-5-9-15-26)38-35(42)28-19-29(21-31(20-28)40(2)46(3,44)45)36(43)39-30(18-25-12-6-4-7-13-25)23-37-34-32-17-11-10-16-27(32)22-33(34)41/h4-17,19-21,24,30,33-34,37,41H,18,22-23H2,1-3H3,(H,38,42)(H,39,43)
• InChIKey: DQLNUGSXUCMXAG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 75152899) is 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is CC(NC(=O)c1cc(C(=O)NC(CNC2c3ccccc3CC2O)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.

What is the InChIKey of 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is DQLNUGSXUCMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5S/c1-24(26-14-8-5-9-15-26)38-35(42)28-19-29(21-31(20-28)40(2)46(3,44)45)36(43)39-30(18-25-12-6-4-7-13-25)23-37-34-32-17-11-10-16-27(32)22-33(34)41/h4-17,19-21,24,30,33-34,37,41H,18,22-23H2,1-3H3,(H,38,42)(H,39,43).

What are the key properties of 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 640.81 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 75152899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).