(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C34H36BrN9O4 — CID 147604118

IUPAC(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cncc(Br)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C34H36BrN9O4/c1-19(45)31-24-10-22(23-13-37-20(2)38-14-23)9-21-7-5-3-4-6-8-29(46)39-18-34-11-25(33(48)41-28-16-36-15-27(35)40-28)44(26(34)12-34)30(47)17-43(42-31)32(21)24/h9-10,13-16,25-26H,3-8,11-12,17-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,26+,34-/m0/s1
InChIKeyGASGPKSPDXAOKG-SCZOVYFASA-N
MW714.63 g/mol
LogP4.18
Rot. Bonds4

About (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 147604118) has the molecular formula C34H36BrN9O4 and a molecular weight of 714.63 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[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-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
PubChem CID147604118
Molecular FormulaC34H36BrN9O4
Molecular Weight714.63 g/mol
Exact Mass713.21
IUPAC Name(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cncc(Br)n4)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C34H36BrN9O4/c1-19(45)31-24-10-22(23-13-37-20(2)38-14-23)9-21-7-5-3-4-6-8-29(46)39-18-34-11-25(33(48)41-28-16-36-15-27(35)40-28)44(26(34)12-34)30(47)17-43(42-31)32(21)24/h9-10,13-16,25-26H,3-8,11-12,17-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,26+,34-/m0/s1
InChIKeyGASGPKSPDXAOKG-SCZOVYFASA-N
XLogP4.18
TPSA164.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.63
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[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-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[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-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 147604118) is (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[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-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[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-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)Nc4cncc(Br)n4)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
The InChIKey is GASGPKSPDXAOKG-SCZOVYFASA-N. The full InChI is InChI=1S/C34H36BrN9O4/c1-19(45)31-24-10-22(23-13-37-20(2)38-14-23)9-21-7-5-3-4-6-8-29(46)39-18-34-11-25(33(48)41-28-16-36-15-27(35)40-28)44(26(34)12-34)30(47)17-43(42-31)32(21)24/h9-10,13-16,25-26H,3-8,11-12,17-18H2,1-2H3,(H,39,46)(H,40,41,48)/t25-,26+,34-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?
(1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 714.63 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-N-(6-bromopyrazin-2-yl)-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 147604118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).