(11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide

C43H46F2N10O6 — CID 170184981

About (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide

(11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide (PubChem CID 170184981) has the molecular formula C43H46F2N10O6 and a molecular weight of 836.90 g/mol. Its IUPAC name is (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide
• PubChem CID: 170184981
• Molecular Formula: C43H46F2N10O6
• Molecular Weight: 836.90 g/mol
• Exact Mass: 836.36
• IUPAC Name: (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)NCCNC(=O)[C@@H]4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)cc31)NC2=O
• InChI: InChI=1S/C43H46F2N10O6/c1-23-5-4-14-61-42-30(20-48-53(42)3)34-16-27(15-24(2)49-34)40(59)52-43-50-33-8-6-25(17-35(33)55(43)21-23)38(57)46-11-12-47-39(58)26-10-13-54(22-26)28-18-31(44)37(32(45)19-28)29-7-9-36(56)51-41(29)60/h6,8,15-20,23,26,29H,4-5,7,9-14,21-22H2,1-3H3,(H,46,57)(H,47,58)(H,50,52,59)(H,51,56,60)/t23-,26-,29-/m1/s1
• InChIKey: HFZKMHFYTQKGFF-YRKKDBSBSA-N
• XLogP: 4.37
• TPSA: 194.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.90
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide?

The IUPAC name of (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide (CID 170184981) is (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide.

What is the SMILES notation for (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide?

The canonical SMILES for (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(C(=O)NCCNC(=O)[C@@H]4CCN(c5cc(F)c([C@H]6CCC(=O)NC6=O)c(F)c5)C4)cc31)NC2=O.

What is the InChIKey of (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide?

The InChIKey is HFZKMHFYTQKGFF-YRKKDBSBSA-N. The full InChI is InChI=1S/C43H46F2N10O6/c1-23-5-4-14-61-42-30(20-48-53(42)3)34-16-27(15-24(2)49-34)40(59)52-43-50-33-8-6-25(17-35(33)55(43)21-23)38(57)46-11-12-47-39(58)26-10-13-54(22-26)28-18-31(44)37(32(45)19-28)29-7-9-36(56)51-41(29)60/h6,8,15-20,23,26,29H,4-5,7,9-14,21-22H2,1-3H3,(H,46,57)(H,47,58)(H,50,52,59)(H,51,56,60)/t23-,26-,29-/m1/s1.

What are the key properties of (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide?

(11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide has a molecular weight of 836.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[2-[[(3R)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carbonyl]amino]ethyl]-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-nonaene-16-carboxamide is sourced from PubChem (CID 170184981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).