N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C47H56N6O9S — CID 171612534

IUPACN-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC[C@@H](c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OCC2CCC(COCCCCCNc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C47H56N6O9S/c1-3-39(34-13-18-38(19-14-34)62-30-36-23-25-49-47(50-36)52-63(2,58)59)33-11-16-37(17-12-33)61-29-32-9-7-31(8-10-32)28-60-26-6-4-5-24-48-35-15-20-40-41(27-35)46(57)53(45(40)56)42-21-22-43(54)51-44(42)55/h11-20,23,25,27,31-32,39,42,48H,3-10,21-22,24,26,28-30H2,1-2H3,(H,49,50,52)(H,51,54,55)/t31?,32?,39-,42-/m1/s1
InChIKeyXDEJHKUEWFBMNU-UCMHGTEHSA-N
MW881.06 g/mol
LogP6.85
Rot. Bonds21

About N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 171612534) has the molecular formula C47H56N6O9S and a molecular weight of 881.06 g/mol. Its IUPAC name is N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID171612534
Molecular FormulaC47H56N6O9S
Molecular Weight881.06 g/mol
Exact Mass880.38
IUPAC NameN-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC[C@@H](c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OCC2CCC(COCCCCCNc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C47H56N6O9S/c1-3-39(34-13-18-38(19-14-34)62-30-36-23-25-49-47(50-36)52-63(2,58)59)33-11-16-37(17-12-33)61-29-32-9-7-31(8-10-32)28-60-26-6-4-5-24-48-35-15-20-40-41(27-35)46(57)53(45(40)56)42-21-22-43(54)51-44(42)55/h11-20,23,25,27,31-32,39,42,48H,3-10,21-22,24,26,28-30H2,1-2H3,(H,49,50,52)(H,51,54,55)/t31?,32?,39-,42-/m1/s1
InChIKeyXDEJHKUEWFBMNU-UCMHGTEHSA-N
XLogP6.85
TPSA195.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 171612534) is N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC[C@@H](c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OCC2CCC(COCCCCCNc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is XDEJHKUEWFBMNU-UCMHGTEHSA-N. The full InChI is InChI=1S/C47H56N6O9S/c1-3-39(34-13-18-38(19-14-34)62-30-36-23-25-49-47(50-36)52-63(2,58)59)33-11-16-37(17-12-33)61-29-32-9-7-31(8-10-32)28-60-26-6-4-5-24-48-35-15-20-40-41(27-35)46(57)53(45(40)56)42-21-22-43(54)51-44(42)55/h11-20,23,25,27,31-32,39,42,48H,3-10,21-22,24,26,28-30H2,1-2H3,(H,49,50,52)(H,51,54,55)/t31?,32?,39-,42-/m1/s1.
What are the key properties of N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 881.06 g/mol, XLogP of 6.85, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(1R)-1-[4-[[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]amino]pentoxymethyl]cyclohexyl]methoxy]phenyl]propyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 171612534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).