N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

C52H74N10O11S2 — CID 166694694

IUPACN-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CCNC(=O)CN(C)C1CC(c2cccc(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)c2)CCN1C1CCCCCC1)CCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C52H74N10O11S2/c1-58(24-25-72-26-27-73-42-15-9-14-39-47(42)51(69)62(50(39)68)41-16-17-43(63)56-49(41)67)23-20-53-45(65)32-59(2)46-29-35(19-22-61(46)38-12-6-4-5-7-13-38)34-10-8-11-36(28-34)40-33-74-52(55-40)57-44(64)30-54-48(66)37-18-21-60(31-37)75(3,70)71/h8-11,14-15,28,35,37-38,40-41,46,52,55H,4-7,12-13,16-27,29-33H2,1-3H3,(H,53,65)(H,54,66)(H,57,64)(H,56,63,67)
InChIKeyYASJFCVZZPJRHZ-UHFFFAOYSA-N
MW1079.36 g/mol
LogP1.57
Rot. Bonds22

About N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 166694694) has the molecular formula C52H74N10O11S2 and a molecular weight of 1079.36 g/mol. Its IUPAC name is N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID166694694
Molecular FormulaC52H74N10O11S2
Molecular Weight1079.36 g/mol
Exact Mass1078.50
IUPAC NameN-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCN(CCNC(=O)CN(C)C1CC(c2cccc(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)c2)CCN1C1CCCCCC1)CCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C52H74N10O11S2/c1-58(24-25-72-26-27-73-42-15-9-14-39-47(42)51(69)62(50(39)68)41-16-17-43(63)56-49(41)67)23-20-53-45(65)32-59(2)46-29-35(19-22-61(46)38-12-6-4-5-7-13-38)34-10-8-11-36(28-34)40-33-74-52(55-40)57-44(64)30-54-48(66)37-18-21-60(31-37)75(3,70)71/h8-11,14-15,28,35,37-38,40-41,46,52,55H,4-7,12-13,16-27,29-33H2,1-3H3,(H,53,65)(H,54,66)(H,57,64)(H,56,63,67)
InChIKeyYASJFCVZZPJRHZ-UHFFFAOYSA-N
XLogP1.57
TPSA248.44 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.36
LogP ≤ 51.57
H-Bond Donors ≤ 55
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-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 166694694) is N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is CN(CCNC(=O)CN(C)C1CC(c2cccc(C3CSC(NC(=O)CNC(=O)C4CCN(S(C)(=O)=O)C4)N3)c2)CCN1C1CCCCCC1)CCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is YASJFCVZZPJRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N10O11S2/c1-58(24-25-72-26-27-73-42-15-9-14-39-47(42)51(69)62(50(39)68)41-16-17-43(63)56-49(41)67)23-20-53-45(65)32-59(2)46-29-35(19-22-61(46)38-12-6-4-5-7-13-38)34-10-8-11-36(28-34)40-33-74-52(55-40)57-44(64)30-54-48(66)37-18-21-60(31-37)75(3,70)71/h8-11,14-15,28,35,37-38,40-41,46,52,55H,4-7,12-13,16-27,29-33H2,1-3H3,(H,53,65)(H,54,66)(H,57,64)(H,56,63,67).
What are the key properties of N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 1079.36 g/mol, XLogP of 1.57, 22 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[1-cycloheptyl-2-[[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethyl-methylamino]ethylamino]-2-oxoethyl]-methylamino]piperidin-4-yl]phenyl]-1,3-thiazolidin-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166694694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).