3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C47H55N11O5 — CID 170184960

About 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170184960) has the molecular formula C47H55N11O5 and a molecular weight of 854.03 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170184960
• Molecular Formula: C47H55N11O5
• Molecular Weight: 854.03 g/mol
• Exact Mass: 853.44
• IUPAC Name: 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C[C@@H]5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc31)NC2=O
• InChI: InChI=1S/C47H55N11O5/c1-29-5-4-18-63-46-37(23-48-53(46)3)39-22-33(19-30(2)49-39)43(60)52-47-50-38-9-6-31(20-41(38)58(47)24-29)25-54-14-16-55(17-15-54)26-32-12-13-56(27-32)35-7-8-36-34(21-35)28-57(45(36)62)40-10-11-42(59)51-44(40)61/h6-9,19-23,29,32,40H,4-5,10-18,24-28H2,1-3H3,(H,50,52,60)(H,51,59,61)/t29-,32+,40?/m1/s1
• InChIKey: CUEDZXHSLABFFQ-RKQTZOEISA-N
• XLogP: 4.61
• TPSA: 163.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170184960) is 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C[C@@H]5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc31)NC2=O.

What is the InChIKey of 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CUEDZXHSLABFFQ-RKQTZOEISA-N. The full InChI is InChI=1S/C47H55N11O5/c1-29-5-4-18-63-46-37(23-48-53(46)3)39-22-33(19-30(2)49-39)43(60)52-47-50-38-9-6-31(20-41(38)58(47)24-29)25-54-14-16-55(17-15-54)26-32-12-13-56(27-32)35-7-8-36-34(21-35)28-57(45(36)62)40-10-11-42(59)51-44(40)61/h6-9,19-23,29,32,40H,4-5,10-18,24-28H2,1-3H3,(H,50,52,60)(H,51,59,61)/t29-,32+,40?/m1/s1.

What are the key properties of 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 854.03 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(3S)-3-[[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]methyl]pyrrolidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170184960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).