(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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

C34H47N5O4 — CID 167691151

IUPAC(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H47N5O4/c1-22(40)27-19-38-20-31(42)39-28(33(43)35-2)16-34(17-29(34)39)21-37-30(41)13-9-4-3-8-12-24-14-25(15-26(27)32(24)38)36-18-23-10-6-5-7-11-23/h14-15,19,23,28-29,36H,3-13,16-18,20-21H2,1-2H3,(H,35,43)(H,37,41)/t28-,29+,34-/m0/s1
InChIKeyWYRPULQOHUCSPB-ZZMKVXQQSA-N
MW589.78 g/mol
LogP4.56
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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 167691151) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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 CID167691151
Molecular FormulaC34H47N5O4
Molecular Weight589.78 g/mol
Exact Mass589.36
IUPAC Name(1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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(NCC5CCCCC5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H47N5O4/c1-22(40)27-19-38-20-31(42)39-28(33(43)35-2)16-34(17-29(34)39)21-37-30(41)13-9-4-3-8-12-24-14-25(15-26(27)32(24)38)36-18-23-10-6-5-7-11-23/h14-15,19,23,28-29,36H,3-13,16-18,20-21H2,1-2H3,(H,35,43)(H,37,41)/t28-,29+,34-/m0/s1
InChIKeyWYRPULQOHUCSPB-ZZMKVXQQSA-N
XLogP4.56
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.78
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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 167691151) is (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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(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)-N-methyl-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 WYRPULQOHUCSPB-ZZMKVXQQSA-N. The full InChI is InChI=1S/C34H47N5O4/c1-22(40)27-19-38-20-31(42)39-28(33(43)35-2)16-34(17-29(34)39)21-37-30(41)13-9-4-3-8-12-24-14-25(15-26(27)32(24)38)36-18-23-10-6-5-7-11-23/h14-15,19,23,28-29,36H,3-13,16-18,20-21H2,1-2H3,(H,35,43)(H,37,41)/t28-,29+,34-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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-13-(cyclohexylmethylamino)-N-methyl-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 589.78 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(cyclohexylmethylamino)-N-methyl-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 167691151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).