(3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C46H52F2N10O5 — CID 170184985

About (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

(3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170184985) has the molecular formula C46H52F2N10O5 and a molecular weight of 862.98 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170184985
• Molecular Formula: C46H52F2N10O5
• Molecular Weight: 862.98 g/mol
• Exact Mass: 862.41
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• 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[C@H]4C)cc31)NC2=O
• InChI: InChI=1S/C46H52F2N10O5/c1-26-6-5-15-63-45-34(21-49-54(45)4)38-18-31(16-27(2)50-38)42(60)53-46-51-37-9-7-29(17-39(37)58(46)22-26)24-55-13-14-57(23-28(55)3)44(62)30-11-12-56(25-30)32-19-35(47)41(36(48)20-32)33-8-10-40(59)52-43(33)61/h7,9,16-21,26,28,30,33H,5-6,8,10-15,22-25H2,1-4H3,(H,51,53,60)(H,52,59,61)/t26-,28-,30-,33-/m1/s1
• InChIKey: NZUHSAYACKKNBX-IZIFHSDYSA-N
• XLogP: 5.56
• TPSA: 159.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.98
LogP ≤ 5	5.56
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-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 170184985) is (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione 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[C@H]4C)cc31)NC2=O.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is NZUHSAYACKKNBX-IZIFHSDYSA-N. The full InChI is InChI=1S/C46H52F2N10O5/c1-26-6-5-15-63-45-34(21-49-54(45)4)38-18-31(16-27(2)50-38)42(60)53-46-51-37-9-7-29(17-39(37)58(46)22-26)24-55-13-14-57(23-28(55)3)44(62)30-11-12-56(25-30)32-19-35(47)41(36(48)20-32)33-8-10-40(59)52-43(33)61/h7,9,16-21,26,28,30,33H,5-6,8,10-15,22-25H2,1-4H3,(H,51,53,60)(H,52,59,61)/t26-,28-,30-,33-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

(3R)-3-[2,6-difluoro-4-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 862.98 g/mol, XLogP of 5.56, 5 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-[(3R)-3-[(3R)-3-methyl-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]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170184985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).