[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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

C49H64N6O13 — CID 172872324

IUPAC[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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(OCCCCOc2cccc3c2C(=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/C49H64N6O13/c1-29(68-49(2,3)4)41(45(61)52-36(25-30-12-6-5-7-13-30)43(59)51-33(27-56)26-32-20-21-50-42(32)58)54-48(64)67-28-31-14-10-15-34(24-31)65-22-8-9-23-66-38-17-11-16-35-40(38)47(63)55(46(35)62)37-18-19-39(57)53-44(37)60/h10-11,14-17,24,27,29-30,32-33,36-37,41H,5-9,12-13,18-23,25-26,28H2,1-4H3,(H,50,58)(H,51,59)(H,52,61)(H,54,64)(H,53,57,60)/t29-,32+,33+,36+,37?,41+/m1/s1
InChIKeyXXLUFJJNMDGULO-CUFXFIHSSA-N
MW945.08 g/mol
LogP3.79
Rot. Bonds22

About [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 172872324) has the molecular formula C49H64N6O13 and a molecular weight of 945.08 g/mol. Its IUPAC name is [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 CID172872324
Molecular FormulaC49H64N6O13
Molecular Weight945.08 g/mol
Exact Mass944.45
IUPAC Name[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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(OCCCCOc2cccc3c2C(=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/C49H64N6O13/c1-29(68-49(2,3)4)41(45(61)52-36(25-30-12-6-5-7-13-30)43(59)51-33(27-56)26-32-20-21-50-42(32)58)54-48(64)67-28-31-14-10-15-34(24-31)65-22-8-9-23-66-38-17-11-16-35-40(38)47(63)55(46(35)62)37-18-19-39(57)53-44(37)60/h10-11,14-17,24,27,29-30,32-33,36-37,41H,5-9,12-13,18-23,25-26,28H2,1-4H3,(H,50,58)(H,51,59)(H,52,61)(H,54,64)(H,53,57,60)/t29-,32+,33+,36+,37?,41+/m1/s1
InChIKeyXXLUFJJNMDGULO-CUFXFIHSSA-N
XLogP3.79
TPSA253.94 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.08
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexoxy]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 171663340
benzyl N-[1-[[1-[[5-cyclopropyl-5-oxo-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 74383826
benzyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 167713196
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-2-en-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 91128008
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxocyclopentylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 59016397
cyclopropylmethyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11215963
benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]amino]butan-2-yl]carbamate
CID 89275215
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11479291
N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3-pyridinyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
CID 171502913
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155804576
tert-butyl N-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]carbamate
CID 138611967

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 172872324) is [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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(OCCCCOc2cccc3c2C(=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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 XXLUFJJNMDGULO-CUFXFIHSSA-N. The full InChI is InChI=1S/C49H64N6O13/c1-29(68-49(2,3)4)41(45(61)52-36(25-30-12-6-5-7-13-30)43(59)51-33(27-56)26-32-20-21-50-42(32)58)54-48(64)67-28-31-14-10-15-34(24-31)65-22-8-9-23-66-38-17-11-16-35-40(38)47(63)55(46(35)62)37-18-19-39(57)53-44(37)60/h10-11,14-17,24,27,29-30,32-33,36-37,41H,5-9,12-13,18-23,25-26,28H2,1-4H3,(H,50,58)(H,51,59)(H,52,61)(H,54,64)(H,53,57,60)/t29-,32+,33+,36+,37?,41+/m1/s1.
What are the key properties of [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 945.08 g/mol, XLogP of 3.79, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutoxy]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 172872324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).