2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide

C67H98N12O17 — CID 162474804

About 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide

2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide (PubChem CID 162474804) has the molecular formula C67H98N12O17 and a molecular weight of 1343.59 g/mol. Its IUPAC name is 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide
• PubChem CID: 162474804
• Molecular Formula: C67H98N12O17
• Molecular Weight: 1343.59 g/mol
• Exact Mass: 1342.72
• IUPAC Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C67H98N12O17/c1-5-11-49(57(82)64(88)73-44-18-19-44)74-63(87)56-45-15-9-14-43(45)40-79(56)66(90)58(67(2,3)4)77-62(86)55(42-12-7-6-8-13-42)76-60(84)51-39-71-50(38-72-51)59(83)70-25-29-94-32-31-93-28-24-69-53(80)22-26-91-30-34-95-36-37-96-35-33-92-27-23-68-48-17-10-16-46-47(48)41-78(65(46)89)52-20-21-54(81)75-61(52)85/h10,16-17,38-39,42-45,49,52,55-56,58,68H,5-9,11-15,18-37,40-41H2,1-4H3,(H,69,80)(H,70,83)(H,73,88)(H,74,87)(H,76,84)(H,77,86)(H,75,81,85)/t43-,45-,49-,52?,55-,56-,58+/m0/s1
• InChIKey: UTYRHZUNTVKKCO-MVIKSISRSA-N
• XLogP: 1.65
• TPSA: 371.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.59
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide (CID 162474804) is 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide is CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The InChIKey is UTYRHZUNTVKKCO-MVIKSISRSA-N. The full InChI is InChI=1S/C67H98N12O17/c1-5-11-49(57(82)64(88)73-44-18-19-44)74-63(87)56-45-15-9-14-43(45)40-79(56)66(90)58(67(2,3)4)77-62(86)55(42-12-7-6-8-13-42)76-60(84)51-39-71-50(38-72-51)59(83)70-25-29-94-32-31-93-28-24-69-53(80)22-26-91-30-34-95-36-37-96-35-33-92-27-23-68-48-17-10-16-46-47(48)41-78(65(46)89)52-20-21-54(81)75-61(52)85/h10,16-17,38-39,42-45,49,52,55-56,58,68H,5-9,11-15,18-37,40-41H2,1-4H3,(H,69,80)(H,70,83)(H,73,88)(H,74,87)(H,76,84)(H,77,86)(H,75,81,85)/t43-,45-,49-,52?,55-,56-,58+/m0/s1.

What are the key properties of 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide has a molecular weight of 1343.59 g/mol, XLogP of 1.65, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S)-2-[[(2S)-1-[(3S,3aS,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-[2-[2-[2-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 162474804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).