tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate

C51H83F4N5O14 — CID 170966539

About tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate

tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate (PubChem CID 170966539) has the molecular formula C51H83F4N5O14 and a molecular weight of 1066.24 g/mol. Its IUPAC name is tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate
• PubChem CID: 170966539
• Molecular Formula: C51H83F4N5O14
• Molecular Weight: 1066.24 g/mol
• Exact Mass: 1065.59
• IUPAC Name: tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate
• SMILES: CCCC(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C51H83F4N5O14/c1-12-13-36(2)70-42(63)33-57-18-20-58(34-43(64)72-49(3,4)5)22-24-60(25-23-59(21-19-57)35-44(65)73-50(6,7)8)39(48(66)74-51(9,10)11)14-15-40(61)56-17-27-68-29-31-69-30-28-67-26-16-41(62)71-47-45(54)37(52)32-38(53)46(47)55/h32,36,39H,12-31,33-35H2,1-11H3,(H,56,61)
• InChIKey: CSOQJMPHYRFEHJ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 201.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.24
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate?

The IUPAC name of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate (CID 170966539) is tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate.

What is the SMILES notation for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate?

The canonical SMILES for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate is CCCC(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NCCOCCOCCOCCC(=O)Oc2c(F)c(F)cc(F)c2F)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate?

The InChIKey is CSOQJMPHYRFEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H83F4N5O14/c1-12-13-36(2)70-42(63)33-57-18-20-58(34-43(64)72-49(3,4)5)22-24-60(25-23-59(21-19-57)35-44(65)73-50(6,7)8)39(48(66)74-51(9,10)11)14-15-40(61)56-17-27-68-29-31-69-30-28-67-26-16-41(62)71-47-45(54)37(52)32-38(53)46(47)55/h32,36,39H,12-31,33-35H2,1-11H3,(H,56,61).

What are the key properties of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate?

tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate has a molecular weight of 1066.24 g/mol, XLogP of 4.83, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxo-2-pentan-2-yloxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxo-5-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethylamino]pentanoate is sourced from PubChem (CID 170966539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).