N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C42H68N10O9S2 — CID 169316803

IUPACN-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCC(C)(C(=O)NCCCCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)N1CCC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)N1
InChIInChI=1S/C42H68N10O9S2/c1-42(2,40(59)44-18-6-4-5-17-43-30-12-8-11-28-35(30)39(58)52(38(28)57)32-13-14-33(53)47-37(32)56)51-20-16-29(49-51)25-9-7-10-26(21-25)31-24-62-41(46-31)48-34(54)22-45-36(55)27-15-19-50(23-27)63(3,60)61/h25-32,35,41,43,46,49H,4-24H2,1-3H3,(H,44,59)(H,45,55)(H,48,54)(H,47,53,56)
InChIKeyUPOWRZXNRQQJAS-UHFFFAOYSA-N
MW921.20 g/mol
LogP-0.51
Rot. Bonds17

About N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316803) has the molecular formula C42H68N10O9S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316803
Molecular FormulaC42H68N10O9S2
Molecular Weight921.20 g/mol
Exact Mass920.46
IUPAC NameN-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCC(C)(C(=O)NCCCCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)N1CCC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)N1
InChIInChI=1S/C42H68N10O9S2/c1-42(2,40(59)44-18-6-4-5-17-43-30-12-8-11-28-35(30)39(58)52(38(28)57)32-13-14-33(53)47-37(32)56)51-20-16-29(49-51)25-9-7-10-26(21-25)31-24-62-41(46-31)48-34(54)22-45-36(55)27-15-19-50(23-27)63(3,60)61/h25-32,35,41,43,46,49H,4-24H2,1-3H3,(H,44,59)(H,45,55)(H,48,54)(H,47,53,56)
InChIKeyUPOWRZXNRQQJAS-UHFFFAOYSA-N
XLogP-0.51
TPSA247.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-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-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316803) is N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CC(C)(C(=O)NCCCCCNC1CCCC2C(=O)N(C3CCC(=O)NC3=O)C(=O)C12)N1CCC(C2CCCC(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)C2)N1.
What is the InChIKey of N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is UPOWRZXNRQQJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N10O9S2/c1-42(2,40(59)44-18-6-4-5-17-43-30-12-8-11-28-35(30)39(58)52(38(28)57)32-13-14-33(53)47-37(32)56)51-20-16-29(49-51)25-9-7-10-26(21-25)31-24-62-41(46-31)48-34(54)22-45-36(55)27-15-19-50(23-27)63(3,60)61/h25-32,35,41,43,46,49H,4-24H2,1-3H3,(H,44,59)(H,45,55)(H,48,54)(H,47,53,56).
What are the key properties of N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 921.20 g/mol, XLogP of -0.51, 17 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[1-[1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-4-yl]amino]pentylamino]-2-methyl-1-oxopropan-2-yl]pyrazolidin-3-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).