(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate

C50H80F4N6O14S — CID 170966517

About (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate

(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate (PubChem CID 170966517) has the molecular formula C50H80F4N6O14S and a molecular weight of 1097.28 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate
• PubChem CID: 170966517
• Molecular Formula: C50H80F4N6O14S
• Molecular Weight: 1097.28 g/mol
• Exact Mass: 1096.54
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NS(=O)(=O)CCCNC(=O)CCCCC(=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/C50H80F4N6O14S/c1-47(2,3)71-40(64)31-57-21-23-58(32-41(65)72-48(4,5)6)25-27-60(28-26-59(24-22-57)33-42(66)73-49(7,8)9)36(46(67)74-50(10,11)12)18-19-38(62)56-75(68,69)29-15-20-55-37(61)16-13-14-17-39(63)70-45-43(53)34(51)30-35(52)44(45)54/h30,36H,13-29,31-33H2,1-12H3,(H,55,61)(H,56,62)
• InChIKey: SRQHBWYYNMCZAP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 236.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.28
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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 (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate (CID 170966517) is (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(CCC(=O)NS(=O)(=O)CCCNC(=O)CCCCC(=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 (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate?

The InChIKey is SRQHBWYYNMCZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80F4N6O14S/c1-47(2,3)71-40(64)31-57-21-23-58(32-41(65)72-48(4,5)6)25-27-60(28-26-59(24-22-57)33-42(66)73-49(7,8)9)36(46(67)74-50(10,11)12)18-19-38(62)56-75(68,69)29-15-20-55-37(61)16-13-14-17-39(63)70-45-43(53)34(51)30-35(52)44(45)54/h30,36H,13-29,31-33H2,1-12H3,(H,55,61)(H,56,62).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate?

(2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate has a molecular weight of 1097.28 g/mol, XLogP of 4.40, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 6-[3-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]sulfamoyl]propylamino]-6-oxohexanoate is sourced from PubChem (CID 170966517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).