(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

C34H42N4O4 — CID 167588863

IUPAC(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H42N4O4/c1-4-29(40)28-16-34-13-11-9-7-5-6-8-10-12-24-14-25(42-33-35-18-22(2)19-36-33)15-26-27(23(3)39)20-37(32(24)26)21-31(41)38(28)30(34)17-34/h14-15,18-20,28,30H,4-13,16-17,21H2,1-3H3/t28-,30+,34-/m0/s1
InChIKeyMKAIIYJKUXGMPG-RIOYPXMGSA-N
MW570.73 g/mol
LogP6.75
Rot. Bonds5

About (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one

(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (PubChem CID 167588863) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
PubChem CID167588863
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
SMILESCCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3
InChIInChI=1S/C34H42N4O4/c1-4-29(40)28-16-34-13-11-9-7-5-6-8-10-12-24-14-25(42-33-35-18-22(2)19-36-33)15-26-27(23(3)39)20-37(32(24)26)21-31(41)38(28)30(34)17-34/h14-15,18-20,28,30H,4-13,16-17,21H2,1-3H3/t28-,30+,34-/m0/s1
InChIKeyMKAIIYJKUXGMPG-RIOYPXMGSA-N
XLogP6.75
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one with MolForge

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Related Compounds

(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(5-methylpyrimidin-2-yl)oxy-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 167694434
(1R,22R,25S)-16-acetyl-5,5-dimethyl-25-propanoyl-13-propan-2-yloxy-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167660879
(7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
CID 167584675
(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
(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
(1R,22R,25S)-16-acetyl-13-methyl-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpropoxy)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167616082
(1R,22R,25S)-16-acetyl-13-cyclopropyl-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-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-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-methyl-13-(2-methylpyrimidin-5-yl)-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-methyl-13-(5-methylpyrimidin-2-yl)oxy-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 167627106
(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708514
(1R,6R,22R,25S)-16-acetyl-6-methyl-25-propanoyl-13-pyrrolidin-1-yl-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167632836
(1R,22R,25S)-16-acetyl-5,5,13-trimethyl-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167592299
(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
(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167540950

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one (CID 167588863) is (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is CCC(=O)[C@@H]1C[C@]23CCCCCCCCCc4cc(Oc5ncc(C)cn5)cc5c(C(C)=O)cn(c45)CC(=O)N1[C@@H]2C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
The InChIKey is MKAIIYJKUXGMPG-RIOYPXMGSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-4-29(40)28-16-34-13-11-9-7-5-6-8-10-12-24-14-25(42-33-35-18-22(2)19-36-33)15-26-27(23(3)39)20-37(32(24)26)21-31(41)38(28)30(34)17-34/h14-15,18-20,28,30H,4-13,16-17,21H2,1-3H3/t28-,30+,34-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one?
(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one has a molecular weight of 570.73 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one is sourced from PubChem (CID 167588863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).