tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C40H64N6O13 — CID 167353205

About tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 167353205) has the molecular formula C40H64N6O13 and a molecular weight of 836.98 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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 167353205
• Molecular Formula: C40H64N6O13
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.45
• IUPAC Name: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOC(=O)Oc2ccc(C(=O)N=O)cc2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C40H64N6O13/c1-38(2,3)57-33(48)27-44-17-15-43(26-32(47)41-14-23-54-24-25-55-37(52)56-31-12-10-30(11-13-31)36(51)42-53)16-18-45(28-34(49)58-39(4,5)6)20-22-46(21-19-44)29-35(50)59-40(7,8)9/h10-13H,14-29H2,1-9H3,(H,41,47)
• InChIKey: XMZDMEZKCXNKKY-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 212.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', '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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 167353205) is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[2-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCOCCOC(=O)Oc2ccc(C(=O)N=O)cc2)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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is XMZDMEZKCXNKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6O13/c1-38(2,3)57-33(48)27-44-17-15-43(26-32(47)41-14-23-54-24-25-55-37(52)56-31-12-10-30(11-13-31)36(51)42-53)16-18-45(28-34(49)58-39(4,5)6)20-22-46(21-19-44)29-35(50)59-40(7,8)9/h10-13H,14-29H2,1-9H3,(H,41,47).

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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 836.98 g/mol, XLogP of 2.49, 16 rotatable bonds, 1 hydrogen bond donors, and 17 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-[4-(oxocarbamoyl)phenoxy]carbonyloxyethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 167353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).