(6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C110H158FN19O17 — CID 157245299

About (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 157245299) has the molecular formula C110H158FN19O17 and a molecular weight of 2037.59 g/mol. Its IUPAC name is (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 157245299
• Molecular Formula: C110H158FN19O17
• Molecular Weight: 2037.59 g/mol
• Exact Mass: 2036.21
• IUPAC Name: (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NCCOc2ncccc2CCCNC1=O.CCC(C)C1NCCOc2cnccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O.C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2OC(CN[C@@H](C2CC2)C(=O)N1C)C3.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCCCc2ncccc2O1
• InChI: InChI=1S/C30H37FN4O4.C29H39N5O5.C26H43N5O4.C25H39N5O4/c1-18-28(36)34-25(15-19-8-12-23(31)13-9-19)29(37)32-14-4-7-21-5-3-6-22-16-24(39-27(21)22)17-33-26(20-10-11-20)30(38)35(18)2;1-18-17-32-26(21-10-11-21)29(38)34(3)19(2)27(36)33-24(16-20-8-12-22(35)13-9-20)28(37)31-15-4-6-23-25(39-18)7-5-14-30-23;1-7-18(4)23-26(34)31(6)19(5)24(32)30-21(15-17(2)3)25(33)29-11-8-9-20-10-12-27-16-22(20)35-14-13-28-23;1-16(2)15-20-23(32)27-11-5-7-19-8-6-12-28-24(19)34-14-13-26-21(18-9-10-18)25(33)30(4)17(3)22(31)29-20/h3,5-6,8-9,12-13,18,20,24-26,33H,4,7,10-11,14-17H2,1-2H3,(H,32,37)(H,34,36);5,7-9,12-14,18-19,21,24,26,32,35H,4,6,10-11,15-17H2,1-3H3,(H,31,37)(H,33,36);10,12,16-19,21,23,28H,7-9,11,13-15H2,1-6H3,(H,29,33)(H,30,32);6,8,12,16-18,20-21,26H,5,7,9-11,13-15H2,1-4H3,(H,27,32)(H,29,31)/t18-,24?,25-,26+;18-,19-,24-,26+;18?,19-,21-,23?;17-,20-,21+/m1111/s1
• InChIKey: AVROSZYFIXKDQW-KFJSWEQSSA-N
• XLogP: 6.87
• TPSA: 457.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.59
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 157245299) is (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CC2)NCCOc2ncccc2CCCNC1=O.CCC(C)C1NCCOc2cnccc2CCCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)N(C)C1=O.C[C@@H]1C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2cccc3c2OC(CN[C@@H](C2CC2)C(=O)N1C)C3.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCCCc2ncccc2O1.

What is the InChIKey of (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is AVROSZYFIXKDQW-KFJSWEQSSA-N. The full InChI is InChI=1S/C30H37FN4O4.C29H39N5O5.C26H43N5O4.C25H39N5O4/c1-18-28(36)34-25(15-19-8-12-23(31)13-9-19)29(37)32-14-4-7-21-5-3-6-22-16-24(39-27(21)22)17-33-26(20-10-11-20)30(38)35(18)2;1-18-17-32-26(21-10-11-21)29(38)34(3)19(2)27(36)33-24(16-20-8-12-22(35)13-9-20)28(37)31-15-4-6-23-25(39-18)7-5-14-30-23;1-7-18(4)23-26(34)31(6)19(5)24(32)30-21(15-17(2)3)25(33)29-11-8-9-20-10-12-27-16-22(20)35-14-13-28-23;1-16(2)15-20-23(32)27-11-5-7-19-8-6-12-28-24(19)34-14-13-26-21(18-9-10-18)25(33)30(4)17(3)22(31)29-20/h3,5-6,8-9,12-13,18,20,24-26,33H,4,7,10-11,14-17H2,1-2H3,(H,32,37)(H,34,36);5,7-9,12-14,18-19,21,24,26,32,35H,4,6,10-11,15-17H2,1-3H3,(H,31,37)(H,33,36);10,12,16-19,21,23,28H,7-9,11,13-15H2,1-6H3,(H,29,33)(H,30,32);6,8,12,16-18,20-21,26H,5,7,9-11,13-15H2,1-4H3,(H,27,32)(H,29,31)/t18-,24?,25-,26+;18-,19-,24-,26+;18?,19-,21-,23?;17-,20-,21+/m1111/s1.

What are the key properties of (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 2037.59 g/mol, XLogP of 6.87, 13 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R)-6-butan-2-yl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,21-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-6-cyclopropyl-8,9-dimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14,22-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(11R,14R,17S)-17-cyclopropyl-11-[(4-fluorophenyl)methyl]-14,15-dimethyl-21-oxa-9,12,15,18-tetrazatricyclo[18.2.1.05,22]tricosa-1,3,5(22)-triene-10,13,16-trione;(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 157245299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).