(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C28H36N4O4 — CID 167649619

IUPAC(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C28H36N4O4/c1-17-10-19-8-6-4-5-7-9-24(34)30-16-28-12-22(27(36)29-3)32(23(28)13-28)25(35)15-31-14-21(18(2)33)20(11-17)26(19)31/h10-11,14,22-23H,4-9,12-13,15-16H2,1-3H3,(H,29,36)(H,30,34)/t22-,23+,28-/m0/s1
InChIKeyWSSILMWOZVUYQT-JWZKTCGFSA-N
MW492.62 g/mol
LogP2.88
Rot. Bonds2

About (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 167649619) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID167649619
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C28H36N4O4/c1-17-10-19-8-6-4-5-7-9-24(34)30-16-28-12-22(27(36)29-3)32(23(28)13-28)25(35)15-31-14-21(18(2)33)20(11-17)26(19)31/h10-11,14,22-23H,4-9,12-13,15-16H2,1-3H3,(H,29,36)(H,30,34)/t22-,23+,28-/m0/s1
InChIKeyWSSILMWOZVUYQT-JWZKTCGFSA-N
XLogP2.88
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The IUPAC name of (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 167649619) is (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The canonical SMILES for (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(C)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is WSSILMWOZVUYQT-JWZKTCGFSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-17-10-19-8-6-4-5-7-9-24(34)30-16-28-12-22(27(36)29-3)32(23(28)13-28)25(35)15-31-14-21(18(2)33)20(11-17)26(19)31/h10-11,14,22-23H,4-9,12-13,15-16H2,1-3H3,(H,29,36)(H,30,34)/t22-,23+,28-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 167649619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).