3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C33H42N4O6S — CID 70941790

About 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 70941790) has the molecular formula C33H42N4O6S and a molecular weight of 622.79 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• PubChem CID: 70941790
• Molecular Formula: C33H42N4O6S
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.28
• IUPAC Name: 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(C3(C)CC3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H42N4O6S/c1-31(2,3)28(29(38)39)37(30(40)43-32(4,5)6)27-12-8-10-25(35-27)22-36(44(41,42)26-11-9-19-34-20-26)21-23-13-15-24(16-14-23)33(7)17-18-33/h8-16,19-20,28H,17-18,21-22H2,1-7H3,(H,38,39)
• InChIKey: YLZQODLELAAGCC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 130.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 70941790) is 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(CN(Cc2ccc(C3(C)CC3)cc2)S(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

The InChIKey is YLZQODLELAAGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6S/c1-31(2,3)28(29(38)39)37(30(40)43-32(4,5)6)27-12-8-10-25(35-27)22-36(44(41,42)26-11-9-19-34-20-26)21-23-13-15-24(16-14-23)33(7)17-18-33/h8-16,19-20,28H,17-18,21-22H2,1-7H3,(H,38,39).

What are the key properties of 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?

3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 622.79 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 70941790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).