(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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one

C93H129N11O12 — CID 167704277

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one

(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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one (PubChem CID 167704277) has the molecular formula C93H129N11O12 and a molecular weight of 1593.12 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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one.

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one
• PubChem CID: 167704277
• Molecular Formula: C93H129N11O12
• Molecular Weight: 1593.12 g/mol
• Exact Mass: 1591.98
• 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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one
• SMILES: CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C34H48N4O4.C31H43N3O4.C28H38N4O4/c1-3-30(40)29-16-34-17-31(34)38(29)32(41)21-37-20-28(23(2)39)27-15-26(36-18-24-10-6-4-7-11-24)14-25(33(27)37)19-35-12-8-5-9-13-42-22-34;1-5-27(36)26-14-31-15-28(31)34(26)29(37)18-33-17-25(21(4)35)24-13-22(11-20(2)3)12-23(30(24)33)16-32-9-7-6-8-10-38-19-31;1-4-24(34)23-12-28-13-25(28)32(23)26(35)16-31-15-22(18(2)33)21-11-20(29-3)10-19(27(21)31)14-30-8-6-5-7-9-36-17-28/h14-15,20,24,29,31,35-36H,3-13,16-19,21-22H2,1-2H3;12-13,17,20,26,28,32H,5-11,14-16,18-19H2,1-4H3;10-11,15,23,25,29-30H,4-9,12-14,16-17H2,1-3H3/t29-,31+,34-;26-,28+,31-;23-,25+,28-/m000/s1
• InChIKey: YWDUJQFURFPFNL-DKCBNFBFSA-N
• XLogP: 13.65
• TPSA: 265.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.12
LogP ≤ 5	13.65
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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one?

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one (CID 167704277) 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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one.

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one?

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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one is CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NC)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one?

The InChIKey is YWDUJQFURFPFNL-DKCBNFBFSA-N. The full InChI is InChI=1S/C34H48N4O4.C31H43N3O4.C28H38N4O4/c1-3-30(40)29-16-34-17-31(34)38(29)32(41)21-37-20-28(23(2)39)27-15-26(36-18-24-10-6-4-7-11-24)14-25(33(27)37)19-35-12-8-5-9-13-42-22-34;1-5-27(36)26-14-31-15-28(31)34(26)29(37)18-33-17-25(21(4)35)24-13-22(11-20(2)3)12-23(30(24)33)16-32-9-7-6-8-10-38-19-31;1-4-24(34)23-12-28-13-25(28)32(23)26(35)16-31-15-22(18(2)33)21-11-20(29-3)10-19(27(21)31)14-30-8-6-5-7-9-36-17-28/h14-15,20,24,29,31,35-36H,3-13,16-19,21-22H2,1-2H3;12-13,17,20,26,28,32H,5-11,14-16,18-19H2,1-4H3;10-11,15,23,25,29-30H,4-9,12-14,16-17H2,1-3H3/t29-,31+,34-;26-,28+,31-;23-,25+,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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one?

(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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one has a molecular weight of 1593.12 g/mol, XLogP of 13.65, 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-tetraen-20-one;(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-tetraen-20-one;(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-tetraen-20-one is sourced from PubChem (CID 167704277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).