(3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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

C47H54F2N10O6 — CID 170185461

About (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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 170185461) has the molecular formula C47H54F2N10O6 and a molecular weight of 893.01 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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: 170185461
• Molecular Formula: C47H54F2N10O6
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.42
• IUPAC Name: (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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: COC[C@@H]1CN(Cc2ccc3nc4n(c3c2)C[C@H](C)CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)CCN1C(=O)[C@@H]1CCN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C1
• InChI: InChI=1S/C47H54F2N10O6/c1-27-6-5-15-65-46-35(21-50-55(46)3)39-18-31(16-28(2)51-39)43(61)54-47-52-38-9-7-29(17-40(38)59(47)22-27)23-56-13-14-58(33(25-56)26-64-4)45(63)30-11-12-57(24-30)32-19-36(48)42(37(49)20-32)34-8-10-41(60)53-44(34)62/h7,9,16-21,27,30,33-34H,5-6,8,10-15,22-26H2,1-4H3,(H,52,54,61)(H,53,60,62)/t27-,30-,33+,34-/m1/s1
• InChIKey: MUKFXTJJBBHEPY-UQCDNOBHSA-N
• XLogP: 5.19
• TPSA: 169.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	5.19
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 (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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 170185461) is (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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 COC[C@@H]1CN(Cc2ccc3nc4n(c3c2)C[C@H](C)CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)CCN1C(=O)[C@@H]1CCN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C1.

What is the InChIKey of (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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 MUKFXTJJBBHEPY-UQCDNOBHSA-N. The full InChI is InChI=1S/C47H54F2N10O6/c1-27-6-5-15-65-46-35(21-50-55(46)3)39-18-31(16-28(2)51-39)43(61)54-47-52-38-9-7-29(17-40(38)59(47)22-27)23-56-13-14-58(33(25-56)26-64-4)45(63)30-11-12-57(24-30)32-19-36(48)42(37(49)20-32)34-8-10-41(60)53-44(34)62/h7,9,16-21,27,30,33-34H,5-6,8,10-15,22-26H2,1-4H3,(H,52,54,61)(H,53,60,62)/t27-,30-,33+,34-/m1/s1.

What are the key properties of (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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-[(2S)-2-(methoxymethyl)-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 893.01 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-4-[(3R)-3-[(2S)-2-(methoxymethyl)-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 170185461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).