tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C37H61N5O9 — CID 118541021

About tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 118541021) has the molecular formula C37H61N5O9 and a molecular weight of 719.92 g/mol. Its IUPAC name is tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

• Compound Name: tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
• PubChem CID: 118541021
• Molecular Formula: C37H61N5O9
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.45
• IUPAC Name: tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)CCCCCNC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C37H61N5O9/c1-35(2,3)49-32(45)40-22-20-39(30(43)18-14-11-15-19-38-31(44)48-28-29-16-12-10-13-17-29)21-23-41(33(46)50-36(4,5)6)25-27-42(26-24-40)34(47)51-37(7,8)9/h10,12-13,16-17H,11,14-15,18-28H2,1-9H3,(H,38,44)
• InChIKey: BBLGJXAFRGYANE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 147.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The IUPAC name of tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 118541021) is tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

What is the SMILES notation for tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The canonical SMILES for tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCCCNC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

The InChIKey is BBLGJXAFRGYANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N5O9/c1-35(2,3)49-32(45)40-22-20-39(30(43)18-14-11-15-19-38-31(44)48-28-29-16-12-10-13-17-29)21-23-41(33(46)50-36(4,5)6)25-27-42(26-24-40)34(47)51-37(7,8)9/h10,12-13,16-17H,11,14-15,18-28H2,1-9H3,(H,38,44).

What are the key properties of tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?

tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 719.92 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 118541021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).