tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C37H62N6O11 — CID 166487724

About tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 166487724) has the molecular formula C37H62N6O11 and a molecular weight of 766.93 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-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 166487724
• Molecular Formula: C37H62N6O11
• Molecular Weight: 766.93 g/mol
• Exact Mass: 766.45
• IUPAC Name: tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)c2cc(O)c(O)c(O)c2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H62N6O11/c1-35(2,3)52-30(47)23-41-14-12-40(22-29(46)38-10-11-39-34(51)26-20-27(44)33(50)28(45)21-26)13-15-42(24-31(48)53-36(4,5)6)17-19-43(18-16-41)25-32(49)54-37(7,8)9/h20-21,44-45,50H,10-19,22-25H2,1-9H3,(H,38,46)(H,39,51)
• InChIKey: VYWVNFSMJDYTBS-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 210.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.93
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 166487724) is tert-butyl 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[2-oxo-2-[2-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCNC(=O)c2cc(O)c(O)c(O)c2)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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is VYWVNFSMJDYTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N6O11/c1-35(2,3)52-30(47)23-41-14-12-40(22-29(46)38-10-11-39-34(51)26-20-27(44)33(50)28(45)21-26)13-15-42(24-31(48)53-36(4,5)6)17-19-43(18-16-41)25-32(49)54-37(7,8)9/h20-21,44-45,50H,10-19,22-25H2,1-9H3,(H,38,46)(H,39,51).

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-[(3,4,5-trihydroxybenzoyl)amino]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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 766.93 g/mol, XLogP of 0.90, 12 rotatable bonds, 5 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-[(3,4,5-trihydroxybenzoyl)amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 166487724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).