2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium

C68H98LuN14O17 — CID 176823922

About 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium

2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium (PubChem CID 176823922) has the molecular formula C68H98LuN14O17 and a molecular weight of 1558.58 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium
• PubChem CID: 176823922
• Molecular Formula: C68H98LuN14O17
• Molecular Weight: 1558.58 g/mol
• Exact Mass: 1557.66
• IUPAC Name: 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium
• SMILES: CCN(C)CC(=O)O.CCN(CCN(CCN(C)CC(=O)O)CC(=O)O)CC(=O)NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]([C@@H](C)c3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.[Lu]
• InChI: InChI=1S/C63H87N13O15.C5H11NO2.Lu/c1-5-74(27-28-75(37-54(82)83)26-25-73(4)36-53(80)81)35-52(79)65-23-24-66-63(90)91-44-32-51-59(86)68-48(29-41-15-17-43(78)18-16-41)57(84)71-55(38(2)46-33-67-47-14-10-9-13-45(46)47)60(87)69-49(30-42-19-21-64-22-20-42)58(85)72-56(39(3)77)61(88)70-50(62(89)76(51)34-44)31-40-11-7-6-8-12-40;1-3-6(2)4-5(7)8;/h6-18,33,38-39,42,44,48-51,55-56,64,67,77-78H,5,19-32,34-37H2,1-4H3,(H,65,79)(H,66,90)(H,68,86)(H,69,87)(H,70,88)(H,71,84)(H,72,85)(H,80,81)(H,82,83);3-4H2,1-2H3,(H,7,8);/t38-,39+,44+,48-,49-,50-,51-,55+,56-;;/m0../s1
• InChIKey: PVZAUHLFTGJXOD-NCYSFHOQSA-N
• XLogP: -0.77
• TPSA: 426.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.58
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium?

The IUPAC name of 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium (CID 176823922) is 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium.

What is the SMILES notation for 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium?

The canonical SMILES for 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium is CCN(C)CC(=O)O.CCN(CCN(CCN(C)CC(=O)O)CC(=O)O)CC(=O)NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H]([C@@H](C)c3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.[Lu].

What is the InChIKey of 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium?

The InChIKey is PVZAUHLFTGJXOD-NCYSFHOQSA-N. The full InChI is InChI=1S/C63H87N13O15.C5H11NO2.Lu/c1-5-74(27-28-75(37-54(82)83)26-25-73(4)36-53(80)81)35-52(79)65-23-24-66-63(90)91-44-32-51-59(86)68-48(29-41-15-17-43(78)18-16-41)57(84)71-55(38(2)46-33-67-47-14-10-9-13-45(46)47)60(87)69-49(30-42-19-21-64-22-20-42)58(85)72-56(39(3)77)61(88)70-50(62(89)76(51)34-44)31-40-11-7-6-8-12-40;1-3-6(2)4-5(7)8;/h6-18,33,38-39,42,44,48-51,55-56,64,67,77-78H,5,19-32,34-37H2,1-4H3,(H,65,79)(H,66,90)(H,68,86)(H,69,87)(H,70,88)(H,71,84)(H,72,85)(H,80,81)(H,82,83);3-4H2,1-2H3,(H,7,8);/t38-,39+,44+,48-,49-,50-,51-,55+,56-;;/m0../s1.

What are the key properties of 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium?

2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium has a molecular weight of 1558.58 g/mol, XLogP of -0.77, 29 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-12-[(1S)-1-(1H-indol-3-yl)ethyl]-2,5,8,11,14,17-hexaoxo-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]oxycarbonylamino]ethylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium is sourced from PubChem (CID 176823922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).