[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

C55H78N8O12 — CID 172872326

IUPAC[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCN(C)CCN(C)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C55H78N8O12/c1-35(75-55(2,3)4)47(51(69)58-42(31-36-16-10-9-11-17-36)49(67)57-39(33-64)32-38-24-25-56-48(38)66)60-54(72)74-34-37-18-14-19-40(30-37)73-29-13-8-7-12-26-61(5)27-28-62(6)43-21-15-20-41-46(43)53(71)63(52(41)70)44-22-23-45(65)59-50(44)68/h14-15,18-21,30,33,35-36,38-39,42,44,47H,7-13,16-17,22-29,31-32,34H2,1-6H3,(H,56,66)(H,57,67)(H,58,69)(H,60,72)(H,59,65,68)/t35-,38+,39+,42+,44?,47+/m1/s1
InChIKeyKODQVVYXEZROAE-SJDLJJKHSA-N
MW1043.27 g/mol
LogP4.56
Rot. Bonds27

About [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate

[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (PubChem CID 172872326) has the molecular formula C55H78N8O12 and a molecular weight of 1043.27 g/mol. Its IUPAC name is [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
PubChem CID172872326
Molecular FormulaC55H78N8O12
Molecular Weight1043.27 g/mol
Exact Mass1042.57
IUPAC Name[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCN(C)CCN(C)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C55H78N8O12/c1-35(75-55(2,3)4)47(51(69)58-42(31-36-16-10-9-11-17-36)49(67)57-39(33-64)32-38-24-25-56-48(38)66)60-54(72)74-34-37-18-14-19-40(30-37)73-29-13-8-7-12-26-61(5)27-28-62(6)43-21-15-20-41-46(43)53(71)63(52(41)70)44-22-23-45(65)59-50(44)68/h14-15,18-21,30,33,35-36,38-39,42,44,47H,7-13,16-17,22-29,31-32,34H2,1-6H3,(H,56,66)(H,57,67)(H,58,69)(H,60,72)(H,59,65,68)/t35-,38+,39+,42+,44?,47+/m1/s1
InChIKeyKODQVVYXEZROAE-SJDLJJKHSA-N
XLogP4.56
TPSA251.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.27
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate (CID 172872326) is [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(OCCCCCCN(C)CCN(C)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
The InChIKey is KODQVVYXEZROAE-SJDLJJKHSA-N. The full InChI is InChI=1S/C55H78N8O12/c1-35(75-55(2,3)4)47(51(69)58-42(31-36-16-10-9-11-17-36)49(67)57-39(33-64)32-38-24-25-56-48(38)66)60-54(72)74-34-37-18-14-19-40(30-37)73-29-13-8-7-12-26-61(5)27-28-62(6)43-21-15-20-41-46(43)53(71)63(52(41)70)44-22-23-45(65)59-50(44)68/h14-15,18-21,30,33,35-36,38-39,42,44,47H,7-13,16-17,22-29,31-32,34H2,1-6H3,(H,56,66)(H,57,67)(H,58,69)(H,60,72)(H,59,65,68)/t35-,38+,39+,42+,44?,47+/m1/s1.
What are the key properties of [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate?
[3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate has a molecular weight of 1043.27 g/mol, XLogP of 4.56, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]ethyl-methylamino]hexoxy]phenyl]methyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 172872326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).