2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide

C57H79N11O13 — CID 146474968

About 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide

2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide (PubChem CID 146474968) has the molecular formula C57H79N11O13 and a molecular weight of 1126.32 g/mol. Its IUPAC name is 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide
• PubChem CID: 146474968
• Molecular Formula: C57H79N11O13
• Molecular Weight: 1126.32 g/mol
• Exact Mass: 1125.59
• IUPAC Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]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)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C57H79N11O13/c1-6-12-38(46(70)52(75)62-34-19-20-34)63-51(74)45-35-16-10-15-33(35)31-67(45)56(79)47(57(2,3)4)65-50(73)44(32-13-8-7-9-14-32)64-49(72)40-30-60-39(29-61-40)48(71)59-24-26-81-28-27-80-25-23-58-37-18-11-17-36-43(37)55(78)68(53(36)76)41-21-22-42(69)66(5)54(41)77/h11,17-18,29-30,32-35,38,41,44-47,58,70H,6-10,12-16,19-28,31H2,1-5H3,(H,59,71)(H,62,75)(H,63,74)(H,64,72)(H,65,73)/t33-,35?,38-,41?,44-,45-,46?,47+/m0/s1
• InChIKey: SBOUSKDRYNPTQS-DTOVHJSHSA-N
• XLogP: 1.86
• TPSA: 317.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.32
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide (CID 146474968) is 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]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)NCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=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)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

The InChIKey is SBOUSKDRYNPTQS-DTOVHJSHSA-N. The full InChI is InChI=1S/C57H79N11O13/c1-6-12-38(46(70)52(75)62-34-19-20-34)63-51(74)45-35-16-10-15-33(35)31-67(45)56(79)47(57(2,3)4)65-50(73)44(32-13-8-7-9-14-32)64-49(72)40-30-60-39(29-61-40)48(71)59-24-26-81-28-27-80-25-23-58-37-18-11-17-36-43(37)55(78)68(53(36)76)41-21-22-42(69)66(5)54(41)77/h11,17-18,29-30,32-35,38,41,44-47,58,70H,6-10,12-16,19-28,31H2,1-5H3,(H,59,71)(H,62,75)(H,63,74)(H,64,72)(H,65,73)/t33-,35?,38-,41?,44-,45-,46?,47+/m0/s1.

What are the key properties of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide?

2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide has a molecular weight of 1126.32 g/mol, XLogP of 1.86, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-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-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 146474968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).