N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C45H74N10O11S3 — CID 169316799

IUPACN-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCCCS(=O)(=O)CCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1
InChIInChI=1S/C45H74N10O11S3/c1-53(26-39(58)48-16-3-4-20-69(65,66)21-7-17-46-33-11-6-10-32-40(33)44(62)55(43(32)61)35-12-13-37(56)51-42(35)60)36-23-29(14-18-47-36)28-8-5-9-30(22-28)34-27-67-45(50-34)52-38(57)24-49-41(59)31-15-19-54(25-31)68(2,63)64/h28-36,40,45-47,50H,3-27H2,1-2H3,(H,48,58)(H,49,59)(H,52,57)(H,51,56,60)
InChIKeyPVJOXWUXENKYJB-UHFFFAOYSA-N
MW1027.35 g/mol
LogP-1.20
Rot. Bonds21

About N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316799) has the molecular formula C45H74N10O11S3 and a molecular weight of 1027.35 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316799
Molecular FormulaC45H74N10O11S3
Molecular Weight1027.35 g/mol
Exact Mass1026.47
IUPAC NameN-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CC(=O)NCCCCS(=O)(=O)CCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1
InChIInChI=1S/C45H74N10O11S3/c1-53(26-39(58)48-16-3-4-20-69(65,66)21-7-17-46-33-11-6-10-32-40(33)44(62)55(43(32)61)35-12-13-37(56)51-42(35)60)36-23-29(14-18-47-36)28-8-5-9-30(22-28)34-27-67-45(50-34)52-38(57)24-49-41(59)31-15-19-54(25-31)68(2,63)64/h28-36,40,45-47,50H,3-27H2,1-2H3,(H,48,58)(H,49,59)(H,52,57)(H,51,56,60)
InChIKeyPVJOXWUXENKYJB-UHFFFAOYSA-N
XLogP-1.20
TPSA281.70 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.35
LogP ≤ 5-1.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316799) is N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CC(=O)NCCCCS(=O)(=O)CCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)C1CC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)CCN1.
What is the InChIKey of N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is PVJOXWUXENKYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N10O11S3/c1-53(26-39(58)48-16-3-4-20-69(65,66)21-7-17-46-33-11-6-10-32-40(33)44(62)55(43(32)61)35-12-13-37(56)51-42(35)60)36-23-29(14-18-47-36)28-8-5-9-30(22-28)34-27-67-45(50-34)52-38(57)24-49-41(59)31-15-19-54(25-31)68(2,63)64/h28-36,40,45-47,50H,3-27H2,1-2H3,(H,48,58)(H,49,59)(H,52,57)(H,51,56,60).
What are the key properties of N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 1027.35 g/mol, XLogP of -1.20, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-[[2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]propylsulfonyl]butylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).