ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate

C123H194N18O12 — CID 138749089

About ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate

ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate (PubChem CID 138749089) has the molecular formula C123H194N18O12 and a molecular weight of 2117.02 g/mol. Its IUPAC name is ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate
• PubChem CID: 138749089
• Molecular Formula: C123H194N18O12
• Molecular Weight: 2117.02 g/mol
• Exact Mass: 2115.51
• IUPAC Name: ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C(C)C[C@@H]2NCCN([C@@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](CC(C)C)C(=O)N4CCC(CCc5ccccc5)CC4)C3=O)C(=O)N3CCC(Cc4cccnc4)CC3)C2=O)N2CCN[C@@H](CC(C)C(C)C[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N3CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N4CCC(Cc5nc(C)c(C)n5C)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)C2=O)CC1
• InChI: InChI=1S/C123H194N18O12/c1-17-153-113(142)80-100-44-60-136(61-45-100)123(152)111(76-91(13)88(10)73-105-117(146)139(64-50-128-105)109(121(150)133-56-40-98(41-57-133)78-101-29-24-46-124-81-101)72-87(9)33-30-84(6)69-103-115(144)137(62-48-126-103)107(68-83(4)5)119(148)132-52-36-95(37-53-132)35-34-94-25-20-18-21-26-94)141-66-51-129-106(118(141)147)74-89(11)90(12)75-110(122(151)135-54-38-97(39-55-135)77-96-27-22-19-23-28-96)140-65-49-127-104(116(140)145)70-85(7)31-32-86(8)71-108(138-63-47-125-102(114(138)143)67-82(2)3)120(149)134-58-42-99(43-59-134)79-112-130-92(14)93(15)131(112)16/h18-29,46,81-91,95,97-100,102-111,125-129H,17,30-45,47-80H2,1-16H3/t84?,85?,86?,87?,88?,89?,90?,91?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1
• InChIKey: GABFWJUGWIBEMW-HKVHDZIRSA-N
• XLogP: 13.95
• TPSA: 320.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2117.02
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate (CID 138749089) is ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)[C@H](CC(C)C(C)C[C@@H]2NCCN([C@@H](CC(C)CCC(C)C[C@@H]3NCCN([C@@H](CC(C)C)C(=O)N4CCC(CCc5ccccc5)CC4)C3=O)C(=O)N3CCC(Cc4cccnc4)CC3)C2=O)N2CCN[C@@H](CC(C)C(C)C[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)N3CCN[C@@H](CC(C)CCC(C)C[C@@H](C(=O)N4CCC(Cc5nc(C)c(C)n5C)CC4)N4CCN[C@@H](CC(C)C)C4=O)C3=O)C2=O)CC1.

What is the InChIKey of ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate?

The InChIKey is GABFWJUGWIBEMW-HKVHDZIRSA-N. The full InChI is InChI=1S/C123H194N18O12/c1-17-153-113(142)80-100-44-60-136(61-45-100)123(152)111(76-91(13)88(10)73-105-117(146)139(64-50-128-105)109(121(150)133-56-40-98(41-57-133)78-101-29-24-46-124-81-101)72-87(9)33-30-84(6)69-103-115(144)137(62-48-126-103)107(68-83(4)5)119(148)132-52-36-95(37-53-132)35-34-94-25-20-18-21-26-94)141-66-51-129-106(118(141)147)74-89(11)90(12)75-110(122(151)135-54-38-97(39-55-135)77-96-27-22-19-23-28-96)140-65-49-127-104(116(140)145)70-85(7)31-32-86(8)71-108(138-63-47-125-102(114(138)143)67-82(2)3)120(149)134-58-42-99(43-59-134)79-112-130-92(14)93(15)131(112)16/h18-29,46,81-91,95,97-100,102-111,125-129H,17,30-45,47-80H2,1-16H3/t84?,85?,86?,87?,88?,89?,90?,91?,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1.

What are the key properties of ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate?

ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate has a molecular weight of 2117.02 g/mol, XLogP of 13.95, 50 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[(2S)-2-[(3S)-3-[(5S)-6-(4-benzylpiperidin-1-yl)-5-[(3S)-3-[(7S)-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxo-8-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]piperidin-1-yl]octyl]-2-oxopiperazin-1-yl]-2,3-dimethyl-6-oxohexyl]-2-oxopiperazin-1-yl]-6-[(2S)-4-[(2S)-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxo-1-[4-(pyridin-3-ylmethyl)piperidin-1-yl]octan-2-yl]-3-oxopiperazin-2-yl]-4,5-dimethylhexanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 138749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).