(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

C93H123N11O15 — CID 167540949

About (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione

(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (PubChem CID 167540949) has the molecular formula C93H123N11O15 and a molecular weight of 1635.07 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

Molecular Properties

• Compound Name: (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• PubChem CID: 167540949
• Molecular Formula: C93H123N11O15
• Molecular Weight: 1635.07 g/mol
• Exact Mass: 1633.92
• IUPAC Name: (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
• SMILES: CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C34H46N4O5.C31H41N3O5.C28H36N4O5/c1-3-29(40)28-15-34-16-30(34)38(28)32(42)20-37-19-27(22(2)39)26-14-25(35-17-23-9-5-4-6-10-23)13-24(33(26)37)18-36-31(41)11-7-8-12-43-21-34;1-5-26(36)25-13-31-14-27(31)34(25)29(38)17-33-16-24(20(4)35)23-12-21(10-19(2)3)11-22(30(23)33)15-32-28(37)8-6-7-9-39-18-31;1-4-23(34)22-11-28-12-24(28)32(22)26(36)15-31-14-21(17(2)33)20-10-19(29-3)9-18(27(20)31)13-30-25(35)7-5-6-8-37-16-28/h13-14,19,23,28,30,35H,3-12,15-18,20-21H2,1-2H3,(H,36,41);11-12,16,19,25,27H,5-10,13-15,17-18H2,1-4H3,(H,32,37);9-10,14,22,24,29H,4-8,11-13,15-16H2,1-3H3,(H,30,35)/t28-,30+,34-;25-,27+,31-;22-,24+,28-/m000/s1
• InChIKey: BEKIMBPSNNYBKX-JQVMWYROSA-N
• XLogP: 12.23
• TPSA: 317.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1635.07
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The IUPAC name of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione (CID 167540949) is (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione.

What is the SMILES notation for (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The canonical SMILES for (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCC(=O)NCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

The InChIKey is BEKIMBPSNNYBKX-JQVMWYROSA-N. The full InChI is InChI=1S/C34H46N4O5.C31H41N3O5.C28H36N4O5/c1-3-29(40)28-15-34-16-30(34)38(28)32(42)20-37-19-27(22(2)39)26-14-25(35-17-23-9-5-4-6-10-23)13-24(33(26)37)18-36-31(41)11-7-8-12-43-21-34;1-5-26(36)25-13-31-14-27(31)34(25)29(38)17-33-16-24(20(4)35)23-12-21(10-19(2)3)11-22(30(23)33)15-32-28(37)8-6-7-9-39-18-31;1-4-23(34)22-11-28-12-24(28)32(22)26(36)15-31-14-21(17(2)33)20-10-19(29-3)9-18(27(20)31)13-30-25(35)7-5-6-8-37-16-28/h13-14,19,23,28,30,35H,3-12,15-18,20-21H2,1-2H3,(H,36,41);11-12,16,19,25,27H,5-10,13-15,17-18H2,1-4H3,(H,32,37);9-10,14,22,24,29H,4-8,11-13,15-16H2,1-3H3,(H,30,35)/t28-,30+,34-;25-,27+,31-;22-,24+,28-/m000/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione?

(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione has a molecular weight of 1635.07 g/mol, XLogP of 12.23, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione;(1S,22R,25S)-16-acetyl-13-(2-methylpropyl)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione is sourced from PubChem (CID 167540949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).