(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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 167555129

IUPAC(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)CC(C)(C)CCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C38H53N3O4/c1-5-33(44)32-20-38-16-14-29(43)19-37(3,4)15-10-9-13-27-17-28(39-22-26-11-7-6-8-12-26)18-30-31(25(2)42)23-40(36(27)30)24-35(45)41(32)34(38)21-38/h17-18,23,26,32,34,39H,5-16,19-22,24H2,1-4H3/t32-,34+,38-/m0/s1
InChIKeyCXIFHYSUCXVIGY-WWHLKHOJSA-N
MW615.86 g/mol
LogP7.67
Rot. Bonds6

About (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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)-6,6-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 167555129) 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)-6,6-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)-6,6-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 CID167555129
Molecular FormulaC38H53N3O4
Molecular Weight615.86 g/mol
Exact Mass615.40
IUPAC Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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
SMILESCCC(=O)[C@@H]1C[C@]23CCC(=O)CC(C)(C)CCCCc4cc(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C38H53N3O4/c1-5-33(44)32-20-38-16-14-29(43)19-37(3,4)15-10-9-13-27-17-28(39-22-26-11-7-6-8-12-26)18-30-31(25(2)42)23-40(36(27)30)24-35(45)41(32)34(38)21-38/h17-18,23,26,32,34,39H,5-16,19-22,24H2,1-4H3/t32-,34+,38-/m0/s1
InChIKeyCXIFHYSUCXVIGY-WWHLKHOJSA-N
XLogP7.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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)-6,6-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 167555129) is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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)-6,6-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)-6,6-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)CC(C)(C)CCCCc4cc(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)-6,6-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 CXIFHYSUCXVIGY-WWHLKHOJSA-N. The full InChI is InChI=1S/C38H53N3O4/c1-5-33(44)32-20-38-16-14-29(43)19-37(3,4)15-10-9-13-27-17-28(39-22-26-11-7-6-8-12-26)18-30-31(25(2)42)23-40(36(27)30)24-35(45)41(32)34(38)21-38/h17-18,23,26,32,34,39H,5-16,19-22,24H2,1-4H3/t32-,34+,38-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-6,6-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)-6,6-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)-6,6-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 167555129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).