2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile

C47H51F2N11O5 — CID 170184995

About 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile

2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile (PubChem CID 170184995) has the molecular formula C47H51F2N11O5 and a molecular weight of 887.99 g/mol. Its IUPAC name is 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile
• PubChem CID: 170184995
• Molecular Formula: C47H51F2N11O5
• Molecular Weight: 887.99 g/mol
• Exact Mass: 887.40
• IUPAC Name: 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C(=O)[C@@H]5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)[C@H](CC#N)C4)cc31)NC2=O
• InChI: InChI=1S/C47H51F2N11O5/c1-27-5-4-16-65-46-35(22-51-56(46)3)39-19-31(17-28(2)52-39)43(62)55-47-53-38-8-6-29(18-40(38)60(47)23-27)24-57-14-15-59(32(26-57)10-12-50)45(64)30-11-13-58(25-30)33-20-36(48)42(37(49)21-33)34-7-9-41(61)54-44(34)63/h6,8,17-22,27,30,32,34H,4-5,7,9-11,13-16,23-26H2,1-3H3,(H,53,55,62)(H,54,61,63)/t27-,30-,32-,34-/m1/s1
• InChIKey: WRPNVICCMIDRQI-BKPBCHAISA-N
• XLogP: 5.45
• TPSA: 183.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.99
LogP ≤ 5	5.45
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 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile?

The IUPAC name of 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile (CID 170184995) is 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile?

The canonical SMILES for 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C(=O)[C@@H]5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)[C@H](CC#N)C4)cc31)NC2=O.

What is the InChIKey of 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile?

The InChIKey is WRPNVICCMIDRQI-BKPBCHAISA-N. The full InChI is InChI=1S/C47H51F2N11O5/c1-27-5-4-16-65-46-35(22-51-56(46)3)39-19-31(17-28(2)52-39)43(62)55-47-53-38-8-6-29(18-40(38)60(47)23-27)24-57-14-15-59(32(26-57)10-12-50)45(64)30-11-13-58(25-30)33-20-36(48)42(37(49)21-33)34-7-9-41(61)54-44(34)63/h6,8,17-22,27,30,32,34H,4-5,7,9-11,13-16,23-26H2,1-3H3,(H,53,55,62)(H,54,61,63)/t27-,30-,32-,34-/m1/s1.

What are the key properties of 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile?

2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile has a molecular weight of 887.99 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]-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-2-yl]acetonitrile is sourced from PubChem (CID 170184995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).