2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium

C71H108LuN14O15 — CID 176823881

About 2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium

2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium (PubChem CID 176823881) has the molecular formula C71H108LuN14O15 and a molecular weight of 1572.69 g/mol. Its IUPAC name is 2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium
• PubChem CID: 176823881
• Molecular Formula: C71H108LuN14O15
• Molecular Weight: 1572.69 g/mol
• Exact Mass: 1571.75
• IUPAC Name: 2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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)NCCCCCCNC(=O)CCC[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.[Lu]
• InChI: InChI=1S/C66H97N13O13.C5H11NO2.Lu/c1-6-78(35-36-79(43-59(85)86)34-33-76(4)42-58(83)84)41-57(82)69-32-17-8-7-16-31-68-56(81)25-18-24-55-64(90)73-52(37-46-26-28-48(80)29-27-46)62(88)72-53(39-47-40-70-50-22-13-12-21-49(47)50)63(89)71-51(23-14-15-30-67)61(87)75-60(44(2)3)65(91)74-54(66(92)77(55)5)38-45-19-10-9-11-20-45;1-3-6(2)4-5(7)8;/h9-13,19-22,26-29,40,44,51-55,60,70,80H,6-8,14-18,23-25,30-39,41-43,67H2,1-5H3,(H,68,81)(H,69,82)(H,71,89)(H,72,88)(H,73,90)(H,74,91)(H,75,87)(H,83,84)(H,85,86);3-4H2,1-2H3,(H,7,8);/t51-,52-,53+,54-,55-,60-;;/m0../s1
• InChIKey: MPMIZKQXNHWHAB-CUCPNEIQSA-N
• XLogP: 1.66
• TPSA: 410.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.69
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium (CID 176823881) is 2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-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)NCCCCCCNC(=O)CCC[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.[Lu].

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

The InChIKey is MPMIZKQXNHWHAB-CUCPNEIQSA-N. The full InChI is InChI=1S/C66H97N13O13.C5H11NO2.Lu/c1-6-78(35-36-79(43-59(85)86)34-33-76(4)42-58(83)84)41-57(82)69-32-17-8-7-16-31-68-56(81)25-18-24-55-64(90)73-52(37-46-26-28-48(80)29-27-46)62(88)72-53(39-47-40-70-50-22-13-12-21-49(47)50)63(89)71-51(23-14-15-30-67)61(87)75-60(44(2)3)65(91)74-54(66(92)77(55)5)38-45-19-10-9-11-20-45;1-3-6(2)4-5(7)8;/h9-13,19-22,26-29,40,44,51-55,60,70,80H,6-8,14-18,23-25,30-39,41-43,67H2,1-5H3,(H,68,81)(H,69,82)(H,71,89)(H,72,88)(H,73,90)(H,74,91)(H,75,87)(H,83,84)(H,85,86);3-4H2,1-2H3,(H,7,8);/t51-,52-,53+,54-,55-,60-;;/m0../s1.

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

2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium has a molecular weight of 1572.69 g/mol, XLogP of 1.66, 38 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[6-[4-[(2S,5S,8R,11S,14S,17S)-11-(4-aminobutyl)-17-benzyl-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butanoylamino]hexylamino]-2-oxoethyl]-ethylamino]ethyl-(carboxymethyl)amino]ethyl-methylamino]acetic acid;2-[ethyl(methyl)amino]acetic acid;lutetium is sourced from PubChem (CID 176823881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).