2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

C70H100LuN14O15S — CID 176823940

About 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium

2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (PubChem CID 176823940) has the molecular formula C70H100LuN14O15S and a molecular weight of 1584.69 g/mol. Its IUPAC name is 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
• PubChem CID: 176823940
• Molecular Formula: C70H100LuN14O15S
• Molecular Weight: 1584.69 g/mol
• Exact Mass: 1583.66
• IUPAC Name: 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium
• SMILES: C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2CCNCC2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCSCC(=O)NCCCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C1=O.[Lu]
• InChI: InChI=1S/C70H100N14O15S.Lu/c1-46-70(99)80(3)56(24-37-100-45-58(87)73-26-15-5-4-14-25-72-57(86)41-81-29-31-82(42-59(88)89)33-35-84(44-61(92)93)36-34-83(32-30-81)43-60(90)91)67(96)79-64(62(49-16-8-6-9-17-49)50-18-10-7-11-19-50)69(98)77-55(39-51-40-74-53-21-13-12-20-52(51)53)65(94)76-54(38-48-22-27-71-28-23-48)66(95)78-63(47(2)85)68(97)75-46;/h6-13,16-21,40,46-48,54-56,62-64,71,74,85H,4-5,14-15,22-39,41-45H2,1-3H3,(H,72,86)(H,73,87)(H,75,97)(H,76,94)(H,77,98)(H,78,95)(H,79,96)(H,88,89)(H,90,91)(H,92,93);/t46-,47+,54-,55+,56-,63-,64-;/m0./s1
• InChIKey: LYGFXNJAGKALEK-MWVSRWQDSA-N
• XLogP: -0.01
• TPSA: 396.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.69
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?

The IUPAC name of 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium (CID 176823940) is 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium.

What is the SMILES notation for 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?

The canonical SMILES for 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2CCNCC2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](CCSCC(=O)NCCCCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C1=O.[Lu].

What is the InChIKey of 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?

The InChIKey is LYGFXNJAGKALEK-MWVSRWQDSA-N. The full InChI is InChI=1S/C70H100N14O15S.Lu/c1-46-70(99)80(3)56(24-37-100-45-58(87)73-26-15-5-4-14-25-72-57(86)41-81-29-31-82(42-59(88)89)33-35-84(44-61(92)93)36-34-83(32-30-81)43-60(90)91)67(96)79-64(62(49-16-8-6-9-17-49)50-18-10-7-11-19-50)69(98)77-55(39-51-40-74-53-21-13-12-20-52(51)53)65(94)76-54(38-48-22-27-71-28-23-48)66(95)78-63(47(2)85)68(97)75-46;/h6-13,16-21,40,46-48,54-56,62-64,71,74,85H,4-5,14-15,22-39,41-45H2,1-3H3,(H,72,86)(H,73,87)(H,75,97)(H,76,94)(H,77,98)(H,78,95)(H,79,96)(H,88,89)(H,90,91)(H,92,93);/t46-,47+,54-,55+,56-,63-,64-;/m0./s1.

What are the key properties of 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium?

2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium has a molecular weight of 1584.69 g/mol, XLogP of -0.01, 28 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[[2-[2-[(2S,5S,8R,11S,14S,17S)-5-benzhydryl-14-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-1,17-dimethyl-3,6,9,12,15,18-hexaoxo-11-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]ethylsulfanyl]acetyl]amino]hexylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;lutetium is sourced from PubChem (CID 176823940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).