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

C40H64N8O10S2 — CID 169316894

IUPACN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C40H64N8O10S2/c1-60(56,57)47-19-16-26(22-47)35(51)43-30(36(52)46-40-44-31(24-59-40)25-9-4-2-5-10-25)23-58-20-8-11-33(49)42-18-7-3-6-17-41-27-12-13-28-29(21-27)39(55)48(38(28)54)32-14-15-34(50)45-37(32)53/h25-32,40-41,44H,2-24H2,1H3,(H,42,49)(H,43,51)(H,46,52)(H,45,50,53)/t26?,27?,28?,29?,30-,31?,32?,40?/m0/s1
InChIKeyXVEQJFGLKFFCST-KAIDYEEKSA-N
MW881.13 g/mol
LogP0.07
Rot. Bonds20

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

N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 169316894) has the molecular formula C40H64N8O10S2 and a molecular weight of 881.13 g/mol. Its IUPAC name is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID169316894
Molecular FormulaC40H64N8O10S2
Molecular Weight881.13 g/mol
Exact Mass880.42
IUPAC NameN-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1
InChIInChI=1S/C40H64N8O10S2/c1-60(56,57)47-19-16-26(22-47)35(51)43-30(36(52)46-40-44-31(24-59-40)25-9-4-2-5-10-25)23-58-20-8-11-33(49)42-18-7-3-6-17-41-27-12-13-28-29(21-27)39(55)48(38(28)54)32-14-15-34(50)45-37(32)53/h25-32,40-41,44H,2-24H2,1H3,(H,42,49)(H,43,51)(H,46,52)(H,45,50,53)/t26?,27?,28?,29?,30-,31?,32?,40?/m0/s1
InChIKeyXVEQJFGLKFFCST-KAIDYEEKSA-N
XLogP0.07
TPSA241.52 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.13
LogP ≤ 50.07
H-Bond Donors ≤ 56
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]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 169316894) is N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](COCCCC(=O)NCCCCCNC2CCC3C(=O)N(C4CCC(=O)NC4=O)C(=O)C3C2)C(=O)NC2NC(C3CCCCC3)CS2)C1.
What is the InChIKey of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is XVEQJFGLKFFCST-KAIDYEEKSA-N. The full InChI is InChI=1S/C40H64N8O10S2/c1-60(56,57)47-19-16-26(22-47)35(51)43-30(36(52)46-40-44-31(24-59-40)25-9-4-2-5-10-25)23-58-20-8-11-33(49)42-18-7-3-6-17-41-27-12-13-28-29(21-27)39(55)48(38(28)54)32-14-15-34(50)45-37(32)53/h25-32,40-41,44H,2-24H2,1H3,(H,42,49)(H,43,51)(H,46,52)(H,45,50,53)/t26?,27?,28?,29?,30-,31?,32?,40?/m0/s1.
What are the key properties of N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-1-[(4-cyclohexyl-1,3-thiazolidin-2-yl)amino]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 881.13 g/mol, XLogP of 0.07, 20 rotatable bonds, 6 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]-3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]amino]pentylamino]-4-oxobutoxy]-1-oxopropan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).