(1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C90H126N14O12 — CID 167538712

About (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167538712) has the molecular formula C90H126N14O12 and a molecular weight of 1596.08 g/mol. Its IUPAC name is (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
• PubChem CID: 167538712
• Molecular Formula: C90H126N14O12
• Molecular Weight: 1596.08 g/mol
• Exact Mass: 1594.97
• IUPAC Name: (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C33H47N5O4.C30H42N4O4.C27H37N5O4/c1-3-28(40)27-16-33-17-29(33)38(27)30(41)20-37-32-24(19-34-12-8-5-9-13-42-21-33)14-25(15-26(32)31(36-37)22(2)39)35-18-23-10-6-4-7-11-23;1-5-25(36)24-14-30-15-26(30)34(24)27(37)17-33-29-22(16-31-9-7-6-8-10-38-18-30)12-21(11-19(2)3)13-23(29)28(32-33)20(4)35;1-4-22(34)21-12-27-13-23(27)32(21)24(35)15-31-26-18(14-29-8-6-5-7-9-36-16-27)10-19(28-3)11-20(26)25(30-31)17(2)33/h14-15,23,27,29,34-35H,3-13,16-21H2,1-2H3;12-13,19,24,26,31H,5-11,14-18H2,1-4H3;10-11,21,23,28-29H,4-9,12-16H2,1-3H3/t27-,29+,33-;24-,26+,30-;21-,23+,27-/m000/s1
• InChIKey: AWQVJQVDPKEAQW-QTHXWAQDSA-N
• XLogP: 11.84
• TPSA: 304.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1596.08
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167538712) is (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NC)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.CCC(=O)[C@@H]1C[C@]23COCCCCCNCc4cc(NCC5CCCCC5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?

The InChIKey is AWQVJQVDPKEAQW-QTHXWAQDSA-N. The full InChI is InChI=1S/C33H47N5O4.C30H42N4O4.C27H37N5O4/c1-3-28(40)27-16-33-17-29(33)38(27)30(41)20-37-32-24(19-34-12-8-5-9-13-42-21-33)14-25(15-26(32)31(36-37)22(2)39)35-18-23-10-6-4-7-11-23;1-5-25(36)24-14-30-15-26(30)34(24)27(37)17-33-29-22(16-31-9-7-6-8-10-38-18-30)12-21(11-19(2)3)13-23(29)28(32-33)20(4)35;1-4-22(34)21-12-27-13-23(27)32(21)24(35)15-31-26-18(14-29-8-6-5-7-9-36-16-27)10-19(28-3)11-20(26)25(30-31)17(2)33/h14-15,23,27,29,34-35H,3-13,16-21H2,1-2H3;12-13,19,24,26,31H,5-11,14-18H2,1-4H3;10-11,21,23,28-29H,4-9,12-16H2,1-3H3/t27-,29+,33-;24-,26+,30-;21-,23+,27-/m000/s1.

What are the key properties of (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 1596.08 g/mol, XLogP of 11.84, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[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-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167538712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).