5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

C44H46F2N6O13 — CID 154659238

IUPAC5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCNC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H46F2N6O13/c45-28-19-26(20-29(46)23-28)25-48-42(58)44(60)7-9-51(43(44)59)30-1-4-34-27(21-30)22-35(49-34)38(54)47-8-10-61-11-12-62-13-14-63-15-16-64-17-18-65-31-2-3-32-33(24-31)41(57)52(40(32)56)36-5-6-37(53)50-39(36)55/h1-4,19-24,36,49,60H,5-18,25H2,(H,47,54)(H,48,58)(H,50,53,55)/t36?,44-/m0/s1
InChIKeyNSMWQMMKBNFRQI-BTOZBONTSA-N
MW904.88 g/mol
LogP1.51
Rot. Bonds22

About 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (PubChem CID 154659238) has the molecular formula C44H46F2N6O13 and a molecular weight of 904.88 g/mol. Its IUPAC name is 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
PubChem CID154659238
Molecular FormulaC44H46F2N6O13
Molecular Weight904.88 g/mol
Exact Mass904.31
IUPAC Name5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCNC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H46F2N6O13/c45-28-19-26(20-29(46)23-28)25-48-42(58)44(60)7-9-51(43(44)59)30-1-4-34-27(21-30)22-35(49-34)38(54)47-8-10-61-11-12-62-13-14-63-15-16-64-17-18-65-31-2-3-32-33(24-31)41(57)52(40(32)56)36-5-6-37(53)50-39(36)55/h1-4,19-24,36,49,60H,5-18,25H2,(H,47,54)(H,48,58)(H,50,53,55)/t36?,44-/m0/s1
InChIKeyNSMWQMMKBNFRQI-BTOZBONTSA-N
XLogP1.51
TPSA244.23 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.88
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide (CID 154659238) is 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCNC(=O)c4cc5cc(N6CC[C@](O)(C(=O)NCc7cc(F)cc(F)c7)C6=O)ccc5[nH]4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
The InChIKey is NSMWQMMKBNFRQI-BTOZBONTSA-N. The full InChI is InChI=1S/C44H46F2N6O13/c45-28-19-26(20-29(46)23-28)25-48-42(58)44(60)7-9-51(43(44)59)30-1-4-34-27(21-30)22-35(49-34)38(54)47-8-10-61-11-12-62-13-14-63-15-16-64-17-18-65-31-2-3-32-33(24-31)41(57)52(40(32)56)36-5-6-37(53)50-39(36)55/h1-4,19-24,36,49,60H,5-18,25H2,(H,47,54)(H,48,58)(H,50,53,55)/t36?,44-/m0/s1.
What are the key properties of 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide?
5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide has a molecular weight of 904.88 g/mol, XLogP of 1.51, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(3,5-difluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 154659238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).