tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

C79H137F2N11O19Si2 — CID 174143667

About tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate

tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (PubChem CID 174143667) has the molecular formula C79H137F2N11O19Si2 and a molecular weight of 1639.19 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• PubChem CID: 174143667
• Molecular Formula: C79H137F2N11O19Si2
• Molecular Weight: 1639.19 g/mol
• Exact Mass: 1637.96
• IUPAC Name: tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
• SMILES: COc1cc(NC(=O)COCCOCCNC(=O)C[C@H](NC(=O)CCC(C(=O)OC(C)(C)C)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)NCCOCCOCC(=O)Nc2cc(OC)c([Si](F)(C(C)(C)C)C(C)(C)C)cn2)ncc1[Si](F)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C79H137F2N11O19Si2/c1-72(2,3)108-67(97)50-89-31-33-90(51-68(98)109-73(4,5)6)35-37-92(38-36-91(34-32-89)52-69(99)110-74(7,8)9)56(71(101)111-75(10,11)12)27-28-63(93)86-55(70(100)83-30-40-105-42-44-107-54-66(96)88-62-47-58(103-26)60(49-85-62)113(81,78(19,20)21)79(22,23)24)45-64(94)82-29-39-104-41-43-106-53-65(95)87-61-46-57(102-25)59(48-84-61)112(80,76(13,14)15)77(16,17)18/h46-49,55-56H,27-45,50-54H2,1-26H3,(H,82,94)(H,83,100)(H,86,93)(H,84,87,95)(H,85,88,96)/t55-,56?/m0/s1
• InChIKey: AFGBNVLWZJJZLY-OWDRBVLISA-N
• XLogP: 7.43
• TPSA: 344.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.19
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The IUPAC name of tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate (CID 174143667) is tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate.

What is the SMILES notation for tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The canonical SMILES for tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is COc1cc(NC(=O)COCCOCCNC(=O)C[C@H](NC(=O)CCC(C(=O)OC(C)(C)C)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)NCCOCCOCC(=O)Nc2cc(OC)c([Si](F)(C(C)(C)C)C(C)(C)C)cn2)ncc1[Si](F)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

The InChIKey is AFGBNVLWZJJZLY-OWDRBVLISA-N. The full InChI is InChI=1S/C79H137F2N11O19Si2/c1-72(2,3)108-67(97)50-89-31-33-90(51-68(98)109-73(4,5)6)35-37-92(38-36-91(34-32-89)52-69(99)110-74(7,8)9)56(71(101)111-75(10,11)12)27-28-63(93)86-55(70(100)83-30-40-105-42-44-107-54-66(96)88-62-47-58(103-26)60(49-85-62)113(81,78(19,20)21)79(22,23)24)45-64(94)82-29-39-104-41-43-106-53-65(95)87-61-46-57(102-25)59(48-84-61)112(80,76(13,14)15)77(16,17)18/h46-49,55-56H,27-45,50-54H2,1-26H3,(H,82,94)(H,83,100)(H,86,93)(H,84,87,95)(H,85,88,96)/t55-,56?/m0/s1.

What are the key properties of tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate?

tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate has a molecular weight of 1639.19 g/mol, XLogP of 7.43, 37 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2S)-1,4-bis[2-[2-[2-[[5-[ditert-butyl(fluoro)silyl]-4-methoxy-2-pyridinyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate is sourced from PubChem (CID 174143667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).