(3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione

C45H52F2N10O4 — CID 170184975

About (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione (PubChem CID 170184975) has the molecular formula C45H52F2N10O4 and a molecular weight of 834.97 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione
• PubChem CID: 170184975
• Molecular Formula: C45H52F2N10O4
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.41
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C[C@@H]5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc31)NC2=O
• InChI: InChI=1S/C45H52F2N10O4/c1-27-5-4-16-61-44-34(22-48-53(44)3)38-19-31(17-28(2)49-38)42(59)52-45-50-37-8-6-29(18-39(37)57(45)23-27)24-54-12-14-55(15-13-54)25-30-10-11-56(26-30)32-20-35(46)41(36(47)21-32)33-7-9-40(58)51-43(33)60/h6,8,17-22,27,30,33H,4-5,7,9-16,23-26H2,1-3H3,(H,50,52,59)(H,51,58,60)/t27-,30+,33-/m1/s1
• InChIKey: YAXQWFZXYDIYRF-PLZTZCNPSA-N
• XLogP: 5.64
• TPSA: 142.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione (CID 170184975) is (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C[C@@H]5CCN(c6cc(F)c([C@H]7CCC(=O)NC7=O)c(F)c6)C5)CC4)cc31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione?

The InChIKey is YAXQWFZXYDIYRF-PLZTZCNPSA-N. The full InChI is InChI=1S/C45H52F2N10O4/c1-27-5-4-16-61-44-34(22-48-53(44)3)38-19-31(17-28(2)49-38)42(59)52-45-50-37-8-6-29(18-39(37)57(45)23-27)24-54-12-14-55(15-13-54)25-30-10-11-56(26-30)32-20-35(46)41(36(47)21-32)33-7-9-40(58)51-43(33)60/h6,8,17-22,27,30,33H,4-5,7,9-16,23-26H2,1-3H3,(H,50,52,59)(H,51,58,60)/t27-,30+,33-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione has a molecular weight of 834.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[(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]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170184975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).