N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C41H65N9O9S2 — CID 169317097

IUPACN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCN2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C41H65N9O9S2/c1-61(58,59)49-18-14-27(24-49)36(53)43-31(37(54)46-41-44-32(25-60-41)26-7-3-2-4-8-26)9-5-6-16-42-34(51)15-17-47-19-21-48(22-20-47)28-10-11-29-30(23-28)40(57)50(39(29)56)33-12-13-35(52)45-38(33)55/h26-33,41,44H,2-25H2,1H3,(H,42,51)(H,43,53)(H,46,54)(H,45,52,55)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1
InChIKeyFTPMRPKJTIPUJW-DEVNAEBESA-N
MW892.16 g/mol
LogP-0.31
Rot. Bonds16

About N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169317097) has the molecular formula C41H65N9O9S2 and a molecular weight of 892.16 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169317097
Molecular FormulaC41H65N9O9S2
Molecular Weight892.16 g/mol
Exact Mass891.43
IUPAC NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCN2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C41H65N9O9S2/c1-61(58,59)49-18-14-27(24-49)36(53)43-31(37(54)46-41-44-32(25-60-41)26-7-3-2-4-8-26)9-5-6-16-42-34(51)15-17-47-19-21-48(22-20-47)28-10-11-29-30(23-28)40(57)50(39(29)56)33-12-13-35(52)45-38(33)55/h26-33,41,44H,2-25H2,1H3,(H,42,51)(H,43,53)(H,46,54)(H,45,52,55)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1
InChIKeyFTPMRPKJTIPUJW-DEVNAEBESA-N
XLogP-0.31
TPSA226.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169317097) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCN2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)CC2)C(=O)NC2NC(C3CCCCC3)CS2)C1.
What is the InChIKey of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is FTPMRPKJTIPUJW-DEVNAEBESA-N. The full InChI is InChI=1S/C41H65N9O9S2/c1-61(58,59)49-18-14-27(24-49)36(53)43-31(37(54)46-41-44-32(25-60-41)26-7-3-2-4-8-26)9-5-6-16-42-34(51)15-17-47-19-21-48(22-20-47)28-10-11-29-30(23-28)40(57)50(39(29)56)33-12-13-35(52)45-38(33)55/h26-33,41,44H,2-25H2,1H3,(H,42,51)(H,43,53)(H,46,54)(H,45,52,55)/t27?,28?,29?,30?,31-,32?,33?,41?/m0/s1.
What are the key properties of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 892.16 g/mol, XLogP of -0.31, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-6-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]piperazin-1-yl]propanoylamino]-1-oxohexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169317097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).