2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C106H148N16O32S4 — CID 167635976

About 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 167635976) has the molecular formula C106H148N16O32S4 and a molecular weight of 2286.70 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 167635976
• Molecular Formula: C106H148N16O32S4
• Molecular Weight: 2286.70 g/mol
• Exact Mass: 2284.93
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: CCC(C)C1NC(=O)CNC(=O)C2CC(=O)C(C(C)C(O)CO)NC(=O)C3CC(O)CN3C(=O)C(CC(N)=O)CC(=O)C(CS(=O)C3=C(C2)c2ccc(OCCCCCCN4C(=O)CC(SC)C4=O)cc2C3)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)C3=C(C2)c2ccc(OCCCCCCN4C(=O)CC(SC)C4=O)cc2C3)NC(=O)CNC1=O
• InChI: InChI=1S/2C53H74N8O16S2/c2*1-5-27(2)47-51(73)56-22-44(68)57-36-26-79(76)42-18-29-14-33(77-13-9-7-6-8-12-60-46(70)21-41(78-4)53(60)75)10-11-34(29)35(42)15-30(49(71)55-23-45(69)58-47)16-39(65)48(28(3)40(66)25-62)59-50(72)37-20-32(63)24-61(37)52(74)31(17-38(36)64)19-43(54)67/h2*10-11,14,27-28,30-32,36-37,40-41,47-48,62-63,66H,5-9,12-13,15-26H2,1-4H3,(H2,54,67)(H,55,71)(H,56,73)(H,57,68)(H,58,69)(H,59,72)/t27-,28-,30-,31-,32+,36-,37-,40-,41?,47-,48-,79?;/m0./s1
• InChIKey: OMDLBDKCTACHIC-LWNOTTJUSA-N
• XLogP: -3.48
• TPSA: 734.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.70
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 167635976) is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CCC(C)C1NC(=O)CNC(=O)C2CC(=O)C(C(C)C(O)CO)NC(=O)C3CC(O)CN3C(=O)C(CC(N)=O)CC(=O)C(CS(=O)C3=C(C2)c2ccc(OCCCCCCN4C(=O)CC(SC)C4=O)cc2C3)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)C3=C(C2)c2ccc(OCCCCCCN4C(=O)CC(SC)C4=O)cc2C3)NC(=O)CNC1=O.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is OMDLBDKCTACHIC-LWNOTTJUSA-N. The full InChI is InChI=1S/2C53H74N8O16S2/c2*1-5-27(2)47-51(73)56-22-44(68)57-36-26-79(76)42-18-29-14-33(77-13-9-7-6-8-12-60-46(70)21-41(78-4)53(60)75)10-11-34(29)35(42)15-30(49(71)55-23-45(69)58-47)16-39(65)48(28(3)40(66)25-62)59-50(72)37-20-32(63)24-61(37)52(74)31(17-38(36)64)19-43(54)67/h2*10-11,14,27-28,30-32,36-37,40-41,47-48,62-63,66H,5-9,12-13,15-26H2,1-4H3,(H2,54,67)(H,55,71)(H,56,73)(H,57,68)(H,58,69)(H,59,72)/t27-,28-,30-,31-,32+,36-,37-,40-,41?,47-,48-,79?;/m0./s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide has a molecular weight of 2286.70 g/mol, XLogP of -3.48, 32 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,29,32,35,38-hexazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 167635976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).