(1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione

C35H48N2O4 — CID 167639802

IUPAC(1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H48N2O4/c1-7-30(40)29-18-35-13-11-26(39)17-34(5,6)12-9-8-10-25-15-24(14-22(2)3)16-27-28(23(4)38)20-36(33(25)27)21-32(41)37(29)31(35)19-35/h15-16,20,22,29,31H,7-14,17-19,21H2,1-6H3/t29-,31+,35-/m0/s1
InChIKeyOTMPTQMDDFXAOE-CQUMZHQQSA-N
MW560.78 g/mol
LogP6.87
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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 167639802) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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 CID167639802
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Name(1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C35H48N2O4/c1-7-30(40)29-18-35-13-11-26(39)17-34(5,6)12-9-8-10-25-15-24(14-22(2)3)16-27-28(23(4)38)20-36(33(25)27)21-32(41)37(29)31(35)19-35/h15-16,20,22,29,31H,7-14,17-19,21H2,1-6H3/t29-,31+,35-/m0/s1
InChIKeyOTMPTQMDDFXAOE-CQUMZHQQSA-N
XLogP6.87
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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 167639802) is (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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(CC(C)C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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 OTMPTQMDDFXAOE-CQUMZHQQSA-N. The full InChI is InChI=1S/C35H48N2O4/c1-7-30(40)29-18-35-13-11-26(39)17-34(5,6)12-9-8-10-25-15-24(14-22(2)3)16-27-28(23(4)38)20-36(33(25)27)21-32(41)37(29)31(35)19-35/h15-16,20,22,29,31H,7-14,17-19,21H2,1-6H3/t29-,31+,35-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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-6,6-dimethyl-13-(2-methylpropyl)-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 560.78 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-6,6-dimethyl-13-(2-methylpropyl)-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 167639802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).