N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C50H82N10O9S2 — CID 169316815

IUPACN-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C(=O)CCCCCCCCCCNC6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1
InChIInChI=1S/C50H82N10O9S2/c1-71(68,69)59-22-19-36(31-59)46(64)53-30-44(62)56-50-54-40(32-70-50)35-12-10-11-33(27-35)34-18-21-52-42(28-34)57-23-25-58(26-24-57)45(63)13-8-6-4-2-3-5-7-9-20-51-37-14-15-38-39(29-37)49(67)60(48(38)66)41-16-17-43(61)55-47(41)65/h33-42,50-52,54H,2-32H2,1H3,(H,53,64)(H,56,62)(H,55,61,65)
InChIKeyAOFUXDHMSSJAKK-UHFFFAOYSA-N
MW1031.40 g/mol
LogP1.82
Rot. Bonds21

About N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316815) has the molecular formula C50H82N10O9S2 and a molecular weight of 1031.40 g/mol. Its IUPAC name is N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316815
Molecular FormulaC50H82N10O9S2
Molecular Weight1031.40 g/mol
Exact Mass1030.57
IUPAC NameN-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C(=O)CCCCCCCCCCNC6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1
InChIInChI=1S/C50H82N10O9S2/c1-71(68,69)59-22-19-36(31-59)46(64)53-30-44(62)56-50-54-40(32-70-50)35-12-10-11-33(27-35)34-18-21-52-42(28-34)57-23-25-58(26-24-57)45(63)13-8-6-4-2-3-5-7-9-20-51-37-14-15-38-39(29-37)49(67)60(48(38)66)41-16-17-43(61)55-47(41)65/h33-42,50-52,54H,2-32H2,1H3,(H,53,64)(H,56,62)(H,55,61,65)
InChIKeyAOFUXDHMSSJAKK-UHFFFAOYSA-N
XLogP1.82
TPSA238.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.40
LogP ≤ 51.82
H-Bond Donors ≤ 56
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-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]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-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]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-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316815) is N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]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-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]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-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCC(=O)NC2NC(C3CCCC(C4CCNC(N5CCN(C(=O)CCCCCCCCCCNC6CCC7C(=O)N(C8CCC(=O)NC8=O)C(=O)C7C6)CC5)C4)C3)CS2)C1.
What is the InChIKey of N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is AOFUXDHMSSJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N10O9S2/c1-71(68,69)59-22-19-36(31-59)46(64)53-30-44(62)56-50-54-40(32-70-50)35-12-10-11-33(27-35)34-18-21-52-42(28-34)57-23-25-58(26-24-57)45(63)13-8-6-4-2-3-5-7-9-20-51-37-14-15-38-39(29-37)49(67)60(48(38)66)41-16-17-43(61)55-47(41)65/h33-42,50-52,54H,2-32H2,1H3,(H,53,64)(H,56,62)(H,55,61,65).
What are the key properties of N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 1031.40 g/mol, XLogP of 1.82, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[2-[4-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]undecanoyl]piperazin-1-yl]piperidin-4-yl]cyclohexyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).