[[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate

C32H40N4O6S — CID 89120354

About [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate

[[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate (PubChem CID 89120354) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate.

Molecular Properties

• Compound Name: [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate
• PubChem CID: 89120354
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate
• SMILES: CCCCC1(c2ccc(CN(Cc3cccc(N(OC(C)=O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)CC1
• InChI: InChI=1S/C32H40N4O6S/c1-6-7-18-32(19-20-32)26-16-14-25(15-17-26)22-35(43(39,40)29-13-8-9-21-33-29)23-27-11-10-12-28(34-27)36(42-24(2)37)30(38)41-31(3,4)5/h8-17,21H,6-7,18-20,22-23H2,1-5H3
• InChIKey: DFXSVFAINRALJW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 119.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate?

The IUPAC name of [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate (CID 89120354) is [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate.

What is the SMILES notation for [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate?

The canonical SMILES for [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate is CCCCC1(c2ccc(CN(Cc3cccc(N(OC(C)=O)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccn3)cc2)CC1.

What is the InChIKey of [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate?

The InChIKey is DFXSVFAINRALJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-6-7-18-32(19-20-32)26-16-14-25(15-17-26)22-35(43(39,40)29-13-8-9-21-33-29)23-27-11-10-12-28(34-27)36(42-24(2)37)30(38)41-31(3,4)5/h8-17,21H,6-7,18-20,22-23H2,1-5H3.

What are the key properties of [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate?

[[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate has a molecular weight of 608.76 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[[[4-(1-butylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate is sourced from PubChem (CID 89120354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).