N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide

C40H47ClN10O8S — CID 164625268

IUPACN'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C40H47ClN10O8S/c1-22-34(42)40(21-59-22)11-15-50(16-12-40)29-20-46-37(35(43)48-29)60-28-4-2-3-26(33(28)41)47-31(53)10-9-30(52)45-14-18-58-17-13-44-23-5-6-24-25(19-23)39(57)51(38(24)56)27-7-8-32(54)49-36(27)55/h2-6,19-20,22,27,34,44H,7-18,21,42H2,1H3,(H2,43,48)(H,45,52)(H,47,53)(H,49,54,55)/t22-,27?,34+/m0/s1
InChIKeyVYRAKQJETBTKAJ-RKTHIAHZSA-N
MW863.40 g/mol
LogP2.56
Rot. Bonds15

About N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide

N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide (PubChem CID 164625268) has the molecular formula C40H47ClN10O8S and a molecular weight of 863.40 g/mol. Its IUPAC name is N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide
PubChem CID164625268
Molecular FormulaC40H47ClN10O8S
Molecular Weight863.40 g/mol
Exact Mass862.30
IUPAC NameN'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N
InChIInChI=1S/C40H47ClN10O8S/c1-22-34(42)40(21-59-22)11-15-50(16-12-40)29-20-46-37(35(43)48-29)60-28-4-2-3-26(33(28)41)47-31(53)10-9-30(52)45-14-18-58-17-13-44-23-5-6-24-25(19-23)39(57)51(38(24)56)27-7-8-32(54)49-36(27)55/h2-6,19-20,22,27,34,44H,7-18,21,42H2,1H3,(H2,43,48)(H,45,52)(H,47,53)(H,49,54,55)/t22-,27?,34+/m0/s1
InChIKeyVYRAKQJETBTKAJ-RKTHIAHZSA-N
XLogP2.56
TPSA253.30 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.40
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide (CID 164625268) is N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N.
What is the InChIKey of N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide?
The InChIKey is VYRAKQJETBTKAJ-RKTHIAHZSA-N. The full InChI is InChI=1S/C40H47ClN10O8S/c1-22-34(42)40(21-59-22)11-15-50(16-12-40)29-20-46-37(35(43)48-29)60-28-4-2-3-26(33(28)41)47-31(53)10-9-30(52)45-14-18-58-17-13-44-23-5-6-24-25(19-23)39(57)51(38(24)56)27-7-8-32(54)49-36(27)55/h2-6,19-20,22,27,34,44H,7-18,21,42H2,1H3,(H2,43,48)(H,45,52)(H,47,53)(H,49,54,55)/t22-,27?,34+/m0/s1.
What are the key properties of N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide?
N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide has a molecular weight of 863.40 g/mol, XLogP of 2.56, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-amino-5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 164625268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).