2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide

C50H59N13O8 — CID 168749550

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide (PubChem CID 168749550) has the molecular formula C50H59N13O8 and a molecular weight of 970.10 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide
• PubChem CID: 168749550
• Molecular Formula: C50H59N13O8
• Molecular Weight: 970.10 g/mol
• Exact Mass: 969.46
• IUPAC Name: 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C(=O)CNCCCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc31)NC2=O
• InChI: InChI=1S/C50H59N13O8/c1-30-8-7-21-71-49-35(25-54-59(49)3)38-24-33(22-31(2)55-38)45(67)58-50-56-36-12-11-32(23-40(36)62(50)28-30)29-60-17-19-61(20-18-60)43(66)27-51-15-4-5-16-52-42(65)26-53-37-10-6-9-34-44(37)48(70)63(47(34)69)39-13-14-41(64)57-46(39)68/h6,9-12,22-25,30,39,51,53H,4-5,7-8,13-21,26-29H2,1-3H3,(H,52,65)(H,56,58,67)(H,57,64,68)/t30-,39?/m1/s1
• InChIKey: UVEMAQRPFOTQBU-HOPWYFMXSA-N
• XLogP: 2.84
• TPSA: 247.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.10
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide?

The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide (CID 168749550) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide.

What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide?

The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C(=O)CNCCCCNC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc31)NC2=O.

What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide?

The InChIKey is UVEMAQRPFOTQBU-HOPWYFMXSA-N. The full InChI is InChI=1S/C50H59N13O8/c1-30-8-7-21-71-49-35(25-54-59(49)3)38-24-33(22-31(2)55-38)45(67)58-50-56-36-12-11-32(23-40(36)62(50)28-30)29-60-17-19-61(20-18-60)43(66)27-51-15-4-5-16-52-42(65)26-53-37-10-6-9-34-44(37)48(70)63(47(34)69)39-13-14-41(64)57-46(39)68/h6,9-12,22-25,30,39,51,53H,4-5,7-8,13-21,26-29H2,1-3H3,(H,52,65)(H,56,58,67)(H,57,64,68)/t30-,39?/m1/s1.

What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide?

2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide has a molecular weight of 970.10 g/mol, XLogP of 2.84, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[[2-oxo-2-[4-[[(11R)-5,11,26-trimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-16-yl]methyl]piperazin-1-yl]ethyl]amino]butyl]acetamide is sourced from PubChem (CID 168749550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).