tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C39H71N5O11 — CID 170919537

About tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 170919537) has the molecular formula C39H71N5O11 and a molecular weight of 786.02 g/mol. Its IUPAC name is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 170919537
• Molecular Formula: C39H71N5O11
• Molecular Weight: 786.02 g/mol
• Exact Mass: 785.52
• IUPAC Name: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: C#CCOCCOCCOCCOCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C39H71N5O11/c1-11-21-49-23-25-51-27-28-52-26-24-50-22-12-40-33(45)29-41-13-15-42(30-34(46)53-37(2,3)4)17-19-44(32-36(48)55-39(8,9)10)20-18-43(16-14-41)31-35(47)54-38(5,6)7/h1H,12-32H2,2-10H3,(H,40,45)
• InChIKey: USFHPSWRWZNACE-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 157.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.02
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 170919537) is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is C#CCOCCOCCOCCOCCNC(=O)CN1CCN(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-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is USFHPSWRWZNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71N5O11/c1-11-21-49-23-25-51-27-28-52-26-24-50-22-12-40-33(45)29-41-13-15-42(30-34(46)53-37(2,3)4)17-19-44(32-36(48)55-39(8,9)10)20-18-43(16-14-41)31-35(47)54-38(5,6)7/h1H,12-32H2,2-10H3,(H,40,45).

What are the key properties of tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 786.02 g/mol, XLogP of 1.05, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 170919537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).