methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate

C52H76BrN7O12S — CID 163812069

About methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate (PubChem CID 163812069) has the molecular formula C52H76BrN7O12S and a molecular weight of 1103.19 g/mol. Its IUPAC name is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate
• PubChem CID: 163812069
• Molecular Formula: C52H76BrN7O12S
• Molecular Weight: 1103.19 g/mol
• Exact Mass: 1101.45
• IUPAC Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)/C(Br)=C(/C)C(=O)NCCCC(=O)O3)CC(C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C52H76BrN7O12S/c1-14-30(4)36(26-42(62)52(8,9)59(10)11)50(68)60(12)39(29(2)3)27-41(71-33(7)61)49-58-38(28-73-49)47(66)56-35(23-31(5)51(69)70-13)24-34-19-20-40-37(25-34)57-43(63)17-15-21-55-48(67)45(53)32(6)46(65)54-22-16-18-44(64)72-40/h19-20,25,28-31,35-36,39,41H,14-18,21-24,26-27H2,1-13H3,(H,54,65)(H,55,67)(H,56,66)(H,57,63)/b45-32+/t30-,31?,35+,36-,39+,41+/m0/s1
• InChIKey: BVJNBIFXOCFWMK-OIIHVQJHSA-N
• XLogP: 6.44
• TPSA: 248.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.19
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate?

The IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate (CID 163812069) is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate.

What is the SMILES notation for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate?

The canonical SMILES for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc3c(c2)NC(=O)CCCNC(=O)/C(Br)=C(/C)C(=O)NCCCC(=O)O3)CC(C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate?

The InChIKey is BVJNBIFXOCFWMK-OIIHVQJHSA-N. The full InChI is InChI=1S/C52H76BrN7O12S/c1-14-30(4)36(26-42(62)52(8,9)59(10)11)50(68)60(12)39(29(2)3)27-41(71-33(7)61)49-58-38(28-73-49)47(66)56-35(23-31(5)51(69)70-13)24-34-19-20-40-37(25-34)57-43(63)17-15-21-55-48(67)45(53)32(6)46(65)54-22-16-18-44(64)72-40/h19-20,25,28-31,35-36,39,41H,14-18,21-24,26-27H2,1-13H3,(H,54,65)(H,55,67)(H,56,66)(H,57,63)/b45-32+/t30-,31?,35+,36-,39+,41+/m0/s1.

What are the key properties of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate?

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate has a molecular weight of 1103.19 g/mol, XLogP of 6.44, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[(9E)-10-bromo-9-methyl-3,8,11,16-tetraoxo-2-oxa-7,12,17-triazabicyclo[16.4.0]docosa-1(18),9,19,21-tetraen-20-yl]-2-methylpentanoate is sourced from PubChem (CID 163812069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).