(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one

C143H156Br4N26O15 — CID 160826770

About (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one

(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one (PubChem CID 160826770) has the molecular formula C143H156Br4N26O15 and a molecular weight of 2798.60 g/mol. Its IUPAC name is (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one.

Molecular Properties

• Compound Name: (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one
• PubChem CID: 160826770
• Molecular Formula: C143H156Br4N26O15
• Molecular Weight: 2798.60 g/mol
• Exact Mass: 2792.90
• IUPAC Name: (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CNCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CNCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C36H40BrN7O3.2C36H39BrN6O4.C35H38BrN7O4/c1-21-8-9-32(37)41-28(21)14-30(46)29-15-36-10-6-4-5-7-11-38-17-25-12-24(26-18-39-23(3)40-19-26)13-27-34(22(2)45)42-43(35(25)27)20-33(47)44(29)31(36)16-36;2*1-21-8-9-32(37)40-28(21)14-30(45)29-15-36-10-6-4-5-7-11-47-20-25-12-24(26-17-38-23(3)39-18-26)13-27-34(22(2)44)41-42(35(25)27)19-33(46)43(29)31(36)16-36;1-20-6-7-31(36)40-27(20)12-29(45)28-13-35-14-30(35)43(28)32(46)18-42-34-24(15-37-8-4-5-9-47-19-35)10-23(25-16-38-22(3)39-17-25)11-26(34)33(41-42)21(2)44/h8-9,12-13,18-19,29,31,38H,4-7,10-11,14-17,20H2,1-3H3;2*8-9,12-13,17-18,29,31H,4-7,10-11,14-16,19-20H2,1-3H3;6-7,10-11,16-17,28,30,37H,4-5,8-9,12-15,18-19H2,1-3H3/t3*29-,31+,36-;28-,30+,35-/m0000/s1
• InChIKey: SGGWACICPKHRCP-TZKHHQRTSA-N
• XLogP: 22.48
• TPSA: 495.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2798.60
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one?

The IUPAC name of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one (CID 160826770) is (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one.

What is the SMILES notation for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one?

The canonical SMILES for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CNCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CNCCCCOC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)COCCCCCC[C@@]13C[C@@H](C(=O)Cc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one?

The InChIKey is SGGWACICPKHRCP-TZKHHQRTSA-N. The full InChI is InChI=1S/C36H40BrN7O3.2C36H39BrN6O4.C35H38BrN7O4/c1-21-8-9-32(37)41-28(21)14-30(46)29-15-36-10-6-4-5-7-11-38-17-25-12-24(26-18-39-23(3)40-19-26)13-27-34(22(2)45)42-43(35(25)27)20-33(47)44(29)31(36)16-36;2*1-21-8-9-32(37)40-28(21)14-30(45)29-15-36-10-6-4-5-7-11-47-20-25-12-24(26-17-38-23(3)39-18-26)13-27-34(22(2)44)41-42(35(25)27)19-33(46)43(29)31(36)16-36;1-20-6-7-31(36)40-27(20)12-29(45)28-13-35-14-30(35)43(28)32(46)18-42-34-24(15-37-8-4-5-9-47-19-35)10-23(25-16-38-22(3)39-17-25)11-26(34)33(41-42)21(2)44/h8-9,12-13,18-19,29,31,38H,4-7,10-11,14-17,20H2,1-3H3;2*8-9,12-13,17-18,29,31H,4-7,10-11,14-16,19-20H2,1-3H3;6-7,10-11,16-17,28,30,37H,4-5,8-9,12-15,18-19H2,1-3H3/t3*29-,31+,36-;28-,30+,35-/m0000/s1.

What are the key properties of (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one?

(1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one has a molecular weight of 2798.60 g/mol, XLogP of 22.48, 20 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-3-oxa-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one;bis((1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8-oxa-16,17,20-triazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one);(1R,21R,24S)-15-acetyl-24-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-12-(2-methylpyrimidin-5-yl)-8,16,17,20-tetrazapentacyclo[18.2.2.110,14.01,21.017,25]pentacosa-10(25),11,13,15-tetraen-19-one is sourced from PubChem (CID 160826770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).