(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C38H53N3O4 — CID 167605538

About (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (PubChem CID 167605538) has the molecular formula C38H53N3O4 and a molecular weight of 615.86 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
• PubChem CID: 167605538
• Molecular Formula: C38H53N3O4
• Molecular Weight: 615.86 g/mol
• Exact Mass: 615.40
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[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@]23CCC(=O)C(C)(C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C38H53N3O4/c1-5-32(43)31-20-38-17-15-34(44)37(3,4)16-11-7-10-14-27-18-28(39-22-26-12-8-6-9-13-26)19-29-30(25(2)42)23-40(36(27)29)24-35(45)41(31)33(38)21-38/h18-19,23,26,31,33,39H,5-17,20-22,24H2,1-4H3/t31-,33+,38-/m0/s1
• InChIKey: VIXMAGQTDRQTRM-FXYKUQAYSA-N
• XLogP: 7.67
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.86
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione (CID 167605538) is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[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,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[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@]23CCC(=O)C(C)(C)CCCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

The InChIKey is VIXMAGQTDRQTRM-FXYKUQAYSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-5-32(43)31-20-38-17-15-34(44)37(3,4)16-11-7-10-14-27-18-28(39-22-26-12-8-6-9-13-26)19-29-30(25(2)42)23-40(36(27)29)24-35(45)41(31)33(38)21-38/h18-19,23,26,31,33,39H,5-17,20-22,24H2,1-4H3/t31-,33+,38-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione?

(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione has a molecular weight of 615.86 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-5,5-dimethyl-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione is sourced from PubChem (CID 167605538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).