(2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate

C63H100F4N5O13P — CID 170966420

About (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate

(2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate (PubChem CID 170966420) has the molecular formula C63H100F4N5O13P and a molecular weight of 1242.48 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate
• PubChem CID: 170966420
• Molecular Formula: C63H100F4N5O13P
• Molecular Weight: 1242.48 g/mol
• Exact Mass: 1241.70
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCNC(=O)CCCCC(=O)Oc3c(F)c(F)cc(F)c3F)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C63H100F4N5O13P/c1-59(2,3)81-52(75)41-69-30-31-70(42-53(76)82-60(4,5)6)34-35-72(44-55(78)84-62(10,11)12)47(40-71(33-32-69)43-54(77)83-61(7,8)9)38-46-27-25-45(26-28-46)22-21-37-86(79,85-63(13,14)15)36-20-16-19-29-68-50(73)23-17-18-24-51(74)80-58-56(66)48(64)39-49(65)57(58)67/h25-28,39,47H,16-24,29-38,40-44H2,1-15H3,(H,68,73)/t47-,86?/m0/s1
• InChIKey: SHLRAJOAJIDOPD-VIFQAPLZSA-N
• XLogP: 10.22
• TPSA: 199.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.48
LogP ≤ 5	10.22
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate (CID 170966420) is (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)[C@@H](Cc2ccc(CCCP(=O)(CCCCCNC(=O)CCCCC(=O)Oc3c(F)c(F)cc(F)c3F)OC(C)(C)C)cc2)CN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate?

The InChIKey is SHLRAJOAJIDOPD-VIFQAPLZSA-N. The full InChI is InChI=1S/C63H100F4N5O13P/c1-59(2,3)81-52(75)41-69-30-31-70(42-53(76)82-60(4,5)6)34-35-72(44-55(78)84-62(10,11)12)47(40-71(33-32-69)43-54(77)83-61(7,8)9)38-46-27-25-45(26-28-46)22-21-37-86(79,85-63(13,14)15)36-20-16-19-29-68-50(73)23-17-18-24-51(74)80-58-56(66)48(64)39-49(65)57(58)67/h25-28,39,47H,16-24,29-38,40-44H2,1-15H3,(H,68,73)/t47-,86?/m0/s1.

What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate?

(2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate has a molecular weight of 1242.48 g/mol, XLogP of 10.22, 27 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-[5-[(2-methylpropan-2-yl)oxy-[3-[4-[[(2S)-1,4,7,10-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]propyl]phosphoryl]pentylamino]-6-oxohexanoate is sourced from PubChem (CID 170966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).