(1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C124H162N18O18 — CID 167571812

About (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167571812) has the molecular formula C124H162N18O18 and a molecular weight of 2192.77 g/mol. Its IUPAC name is (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167571812
• Molecular Formula: C124H162N18O18
• Molecular Weight: 2192.77 g/mol
• Exact Mass: 2191.23
• IUPAC Name: (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(CC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(OCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H40N6O5.C32H44N4O5.C30H40N4O4.C29H38N4O4/c1-5-26(41)25-13-33-14-27(33)39(25)28(42)17-38-30-22(10-8-6-7-9-20(3)31(43)36-18-33)11-23(12-24(30)29(37-38)21(4)40)44-32-34-15-19(2)16-35-32;1-6-26(38)25-14-32-15-27(32)36(25)28(39)16-35-30-22(11-9-7-8-10-20(4)31(40)33-18-32)12-23(41-17-19(2)3)13-24(30)29(34-35)21(5)37;1-5-20-12-21-11-9-7-8-10-18(3)29(38)31-17-30-14-23(24(36)6-2)34(25(30)15-30)26(37)16-33-28(21)22(13-20)27(32-33)19(4)35;1-5-23(35)22-13-29-14-24(29)33(22)25(36)15-32-27-20(10-8-6-7-9-18(3)28(37)30-16-29)11-17(2)12-21(27)26(31-32)19(4)34/h11-12,15-16,20,25,27H,5-10,13-14,17-18H2,1-4H3,(H,36,43);12-13,19-20,25,27H,6-11,14-18H2,1-5H3,(H,33,40);12-13,18,23,25H,5-11,14-17H2,1-4H3,(H,31,38);11-12,18,22,24H,5-10,13-16H2,1-4H3,(H,30,37)/t20-,25+,27-,33+;20-,25+,27-,32+;18-,23+,25-,30+;18-,22+,24-,29+/m1111/s1
• InChIKey: FZTNASOZZPVGQZ-LSWWJKGISA-N
• XLogP: 16.58
• TPSA: 449.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.77
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167571812) is (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

What is the SMILES notation for (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(CC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(OCC(C)C)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@H](C)CCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is FZTNASOZZPVGQZ-LSWWJKGISA-N. The full InChI is InChI=1S/C33H40N6O5.C32H44N4O5.C30H40N4O4.C29H38N4O4/c1-5-26(41)25-13-33-14-27(33)39(25)28(42)17-38-30-22(10-8-6-7-9-20(3)31(43)36-18-33)11-23(12-24(30)29(37-38)21(4)40)44-32-34-15-19(2)16-35-32;1-6-26(38)25-14-32-15-27(32)36(25)28(39)16-35-30-22(11-9-7-8-10-20(4)31(40)33-18-32)12-23(41-17-19(2)3)13-24(30)29(34-35)21(5)37;1-5-20-12-21-11-9-7-8-10-18(3)29(38)31-17-30-14-23(24(36)6-2)34(25(30)15-30)26(37)16-33-28(21)22(13-20)27(32-33)19(4)35;1-5-23(35)22-13-29-14-24(29)33(22)25(36)15-32-27-20(10-8-6-7-9-18(3)28(37)30-16-29)11-17(2)12-21(27)26(31-32)19(4)34/h11-12,15-16,20,25,27H,5-10,13-14,17-18H2,1-4H3,(H,36,43);12-13,19-20,25,27H,6-11,14-18H2,1-5H3,(H,33,40);12-13,18,23,25H,5-11,14-17H2,1-4H3,(H,31,38);11-12,18,22,24H,5-10,13-16H2,1-4H3,(H,30,37)/t20-,25+,27-,33+;20-,25+,27-,32+;18-,23+,25-,30+;18-,22+,24-,29+/m1111/s1.

What are the key properties of (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 2192.77 g/mol, XLogP of 16.58, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,22R,25S)-16-acetyl-5,13-dimethyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-13-ethyl-5-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione;(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167571812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).