tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C30H56N4O7S — CID 129271796

About tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 129271796) has the molecular formula C30H56N4O7S and a molecular weight of 616.87 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 129271796
• Molecular Formula: C30H56N4O7S
• Molecular Weight: 616.87 g/mol
• Exact Mass: 616.39
• IUPAC Name: tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: C=CS(=O)CCN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C30H56N4O7S/c1-11-42(38)21-20-31-12-14-32(22-25(35)39-28(2,3)4)16-18-34(24-27(37)41-30(8,9)10)19-17-33(15-13-31)23-26(36)40-29(5,6)7/h11H,1,12-24H2,2-10H3
• InChIKey: HVVRTXKCUKPKNW-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 108.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.87
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 129271796) is tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is C=CS(=O)CCN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is HVVRTXKCUKPKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O7S/c1-11-42(38)21-20-31-12-14-32(22-25(35)39-28(2,3)4)16-18-34(24-27(37)41-30(8,9)10)19-17-33(15-13-31)23-26(36)40-29(5,6)7/h11H,1,12-24H2,2-10H3.

What are the key properties of tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 616.87 g/mol, XLogP of 2.13, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(2-ethenylsulfinylethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 129271796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).