[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C49H58N10O11 — CID 175713013

IUPAC[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(N1C(=O)CCCC1=O)N1C(=O)c2cccc(NCCOCCOc3ccc4c(c3)ncn4-c3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)cc3)c2C1=O
InChIInChI=1S/C49H58N10O11/c1-28(2)41(54-46(66)70-49(6,7)8)44(64)69-47(58-38(60)13-10-14-39(58)61)59-42(62)32-11-9-12-33(40(32)43(59)63)50-21-22-67-23-24-68-31-19-20-35-34(25-31)51-27-57(35)30-17-15-29(16-18-30)52-45(65)53-37-26-36(55-56-37)48(3,4)5/h9,11-12,15-20,25-28,41,47,50H,10,13-14,21-24H2,1-8H3,(H,54,66)(H3,52,53,55,56,65)/t41-,47?/m0/s1
InChIKeyFGSPTQSWBZGTLG-TYQPFGDFSA-N
MW963.06 g/mol
LogP6.71
Rot. Bonds17

About [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175713013) has the molecular formula C49H58N10O11 and a molecular weight of 963.06 g/mol. Its IUPAC name is [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID175713013
Molecular FormulaC49H58N10O11
Molecular Weight963.06 g/mol
Exact Mass962.43
IUPAC Name[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(N1C(=O)CCCC1=O)N1C(=O)c2cccc(NCCOCCOc3ccc4c(c3)ncn4-c3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)cc3)c2C1=O
InChIInChI=1S/C49H58N10O11/c1-28(2)41(54-46(66)70-49(6,7)8)44(64)69-47(58-38(60)13-10-14-39(58)61)59-42(62)32-11-9-12-33(40(32)43(59)63)50-21-22-67-23-24-68-31-19-20-35-34(25-31)51-27-57(35)30-17-15-29(16-18-30)52-45(65)53-37-26-36(55-56-37)48(3,4)5/h9,11-12,15-20,25-28,41,47,50H,10,13-14,21-24H2,1-8H3,(H,54,66)(H3,52,53,55,56,65)/t41-,47?/m0/s1
InChIKeyFGSPTQSWBZGTLG-TYQPFGDFSA-N
XLogP6.71
TPSA257.51 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.06
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175713013) is [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC(N1C(=O)CCCC1=O)N1C(=O)c2cccc(NCCOCCOc3ccc4c(c3)ncn4-c3ccc(NC(=O)Nc4cc(C(C)(C)C)[nH]n4)cc3)c2C1=O.
What is the InChIKey of [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FGSPTQSWBZGTLG-TYQPFGDFSA-N. The full InChI is InChI=1S/C49H58N10O11/c1-28(2)41(54-46(66)70-49(6,7)8)44(64)69-47(58-38(60)13-10-14-39(58)61)59-42(62)32-11-9-12-33(40(32)43(59)63)50-21-22-67-23-24-68-31-19-20-35-34(25-31)51-27-57(35)30-17-15-29(16-18-30)52-45(65)53-37-26-36(55-56-37)48(3,4)5/h9,11-12,15-20,25-28,41,47,50H,10,13-14,21-24H2,1-8H3,(H,54,66)(H3,52,53,55,56,65)/t41-,47?/m0/s1.
What are the key properties of [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 963.06 g/mol, XLogP of 6.71, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175713013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).