2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide

C56H77N11O10 — CID 146474911

About 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide

2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide (PubChem CID 146474911) has the molecular formula C56H77N11O10 and a molecular weight of 1064.30 g/mol. Its IUPAC name is 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide
• PubChem CID: 146474911
• Molecular Formula: C56H77N11O10
• Molecular Weight: 1064.30 g/mol
• Exact Mass: 1063.59
• IUPAC Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C56H77N11O10/c1-5-15-39(46(69)53(75)61-34-22-23-34)62-52(74)45-35-19-13-18-33(35)30-67(45)55(77)47(56(2,3)4)65-51(73)44(32-16-9-8-10-17-32)64-49(71)41-29-59-40(28-60-41)48(70)58-27-12-7-6-11-26-57-38-21-14-20-36-37(38)31-66(54(36)76)42-24-25-43(68)63-50(42)72/h14,20-21,28-29,32-35,39,42,44-45,47,57H,5-13,15-19,22-27,30-31H2,1-4H3,(H,58,70)(H,61,75)(H,62,74)(H,64,71)(H,65,73)(H,63,68,72)/t33-,35?,39-,42?,44-,45-,47+/m0/s1
• InChIKey: KJEYLCKKOBCAHO-MGBJZHEFSA-N
• XLogP: 3.61
• TPSA: 287.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.30
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide (CID 146474911) is 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide is CCC[C@H](NC(=O)[C@@H]1C2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCCCCCNc2cccc3c2CN(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,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide?

The InChIKey is KJEYLCKKOBCAHO-MGBJZHEFSA-N. The full InChI is InChI=1S/C56H77N11O10/c1-5-15-39(46(69)53(75)61-34-22-23-34)62-52(74)45-35-19-13-18-33(35)30-67(45)55(77)47(56(2,3)4)65-51(73)44(32-16-9-8-10-17-32)64-49(71)41-29-59-40(28-60-41)48(70)58-27-12-7-6-11-26-57-38-21-14-20-36-37(38)31-66(54(36)76)42-24-25-43(68)63-50(42)72/h14,20-21,28-29,32-35,39,42,44-45,47,57H,5-13,15-19,22-27,30-31H2,1-4H3,(H,58,70)(H,61,75)(H,62,74)(H,64,71)(H,65,73)(H,63,68,72)/t33-,35?,39-,42?,44-,45-,47+/m0/s1.

What are the key properties of 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide?

2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide has a molecular weight of 1064.30 g/mol, XLogP of 3.61, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S)-2-[[(2S)-1-[(3S,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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 146474911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).