tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C36H67N5O7S2 — CID 102460383

About tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 102460383) has the molecular formula C36H67N5O7S2 and a molecular weight of 746.09 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 102460383
• Molecular Formula: C36H67N5O7S2
• Molecular Weight: 746.09 g/mol
• Exact Mass: 745.45
• IUPAC Name: tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CCNC(=O)CCCCC2CCSS2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H67N5O7S2/c1-34(2,3)46-31(43)26-39-19-17-38(16-15-37-30(42)13-11-10-12-29-14-25-49-50-29)18-20-40(27-32(44)47-35(4,5)6)22-24-41(23-21-39)28-33(45)48-36(7,8)9/h29H,10-28H2,1-9H3,(H,37,42)
• InChIKey: JAUQKDYCLXLXQT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.09
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 102460383) is tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CCNC(=O)CCCCC2CCSS2)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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is JAUQKDYCLXLXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67N5O7S2/c1-34(2,3)46-31(43)26-39-19-17-38(16-15-37-30(42)13-11-10-12-29-14-25-49-50-29)18-20-40(27-32(44)47-35(4,5)6)22-24-41(23-21-39)28-33(45)48-36(7,8)9/h29H,10-28H2,1-9H3,(H,37,42).

What are the key properties of tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 746.09 g/mol, XLogP of 4.06, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 102460383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).