(1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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

C97H133N13O12 — CID 167557717

About (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167557717) has the molecular formula C97H133N13O12 and a molecular weight of 1673.21 g/mol. Its IUPAC name is (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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: 167557717
• Molecular Formula: C97H133N13O12
• Molecular Weight: 1673.21 g/mol
• Exact Mass: 1672.02
• IUPAC Name: (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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(CC(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(CCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@@H](C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C36H50N4O4.C32H44N4O4.C29H39N5O4/c1-4-30(42)29-19-36-20-31(36)40(29)32(43)21-39-34-27(14-10-5-7-11-23(2)35(44)37-22-36)17-26(16-15-25-12-8-6-9-13-25)18-28(34)33(38-39)24(3)41;1-6-26(38)25-15-32-16-27(32)36(25)28(39)17-35-30-23(11-9-7-8-10-20(4)31(40)33-18-32)13-22(12-19(2)3)14-24(30)29(34-35)21(5)37;1-5-23(36)22-13-29-14-24(29)34(22)25(37)15-33-27-19(10-8-6-7-9-17(2)28(38)31-16-29)11-20(30-4)12-21(27)26(32-33)18(3)35/h17-18,23,25,29,31H,4-16,19-22H2,1-3H3,(H,37,44);13-14,19-20,25,27H,6-12,15-18H2,1-5H3,(H,33,40);11-12,17,22,24,30H,5-10,13-16H2,1-4H3,(H,31,38)/t23-,29-,31+,36-;20-,25-,27+,32-;17-,22-,24+,29-/m000/s1
• InChIKey: DFRCVIYDSPYNHJ-BHVNBJSMSA-N
• XLogP: 14.09
• TPSA: 316.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.21
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167557717) is (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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(CC(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(CCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23CNC(=O)[C@@H](C)CCCCCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 DFRCVIYDSPYNHJ-BHVNBJSMSA-N. The full InChI is InChI=1S/C36H50N4O4.C32H44N4O4.C29H39N5O4/c1-4-30(42)29-19-36-20-31(36)40(29)32(43)21-39-34-27(14-10-5-7-11-23(2)35(44)37-22-36)17-26(16-15-25-12-8-6-9-13-25)18-28(34)33(38-39)24(3)41;1-6-26(38)25-15-32-16-27(32)36(25)28(39)17-35-30-23(11-9-7-8-10-20(4)31(40)33-18-32)13-22(12-19(2)3)14-24(30)29(34-35)21(5)37;1-5-23(36)22-13-29-14-24(29)34(22)25(37)15-33-27-19(10-8-6-7-9-17(2)28(38)31-16-29)11-20(30-4)12-21(27)26(32-33)18(3)35/h17-18,23,25,29,31H,4-16,19-22H2,1-3H3,(H,37,44);13-14,19-20,25,27H,6-12,15-18H2,1-5H3,(H,33,40);11-12,17,22,24,30H,5-10,13-16H2,1-4H3,(H,31,38)/t23-,29-,31+,36-;20-,25-,27+,32-;17-,22-,24+,29-/m000/s1.

What are the key properties of (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 1673.21 g/mol, XLogP of 14.09, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,22R,25S)-16-acetyl-13-(2-cyclohexylethyl)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(methylamino)-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,5S,22R,25S)-16-acetyl-5-methyl-13-(2-methylpropyl)-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 167557717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).