1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C27H40N4O8S — CID 77389350

About 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 77389350) has the molecular formula C27H40N4O8S and a molecular weight of 580.70 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 77389350
• Molecular Formula: C27H40N4O8S
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.26
• IUPAC Name: 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CN(C(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H40N4O8S/c1-27(2,3)39-26(36)30-15-12-20(13-16-30)29(4)23(32)17-21(24(33)31-14-8-11-22(31)25(34)35)28-40(37,38)18-19-9-6-5-7-10-19/h5-7,9-10,20-22,28H,8,11-18H2,1-4H3,(H,34,35)
• InChIKey: VDQKBUJFUIEMNT-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 153.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 77389350) is 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CN(C(=O)CC(NS(=O)(=O)Cc1ccccc1)C(=O)N1CCCC1C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VDQKBUJFUIEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O8S/c1-27(2,3)39-26(36)30-15-12-20(13-16-30)29(4)23(32)17-21(24(33)31-14-8-11-22(31)25(34)35)28-40(37,38)18-19-9-6-5-7-10-19/h5-7,9-10,20-22,28H,8,11-18H2,1-4H3,(H,34,35).

What are the key properties of 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 580.70 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzylsulfonylamino)-4-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77389350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).