tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C35H46N4O6S — CID 123530150

About tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 123530150) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• PubChem CID: 123530150
• Molecular Formula: C35H46N4O6S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.31
• IUPAC Name: tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
• SMILES: CCC1(c2ccc(CC(N)(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)CCC1
• InChI: InChI=1S/C35H46N4O6S/c1-8-34(19-11-20-34)26-17-15-25(16-18-26)22-35(36,46(42,43)27-12-10-21-37-23-27)28-13-9-14-29(38-28)39(31(41)45-33(5,6)7)24-30(40)44-32(2,3)4/h9-10,12-18,21,23H,8,11,19-20,22,24,36H2,1-7H3
• InChIKey: XKBCTPLNOSZQPP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 141.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 123530150) is tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCC1(c2ccc(CC(N)(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)CCC1.

What is the InChIKey of tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

The InChIKey is XKBCTPLNOSZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-8-34(19-11-20-34)26-17-15-25(16-18-26)22-35(36,46(42,43)27-12-10-21-37-23-27)28-13-9-14-29(38-28)39(31(41)45-33(5,6)7)24-30(40)44-32(2,3)4/h9-10,12-18,21,23H,8,11,19-20,22,24,36H2,1-7H3.

What are the key properties of tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?

tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 650.84 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-[1-amino-2-[4-(1-ethylcyclobutyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 123530150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).