2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C104H146N18O31S2 — CID 165097862

About 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 165097862) has the molecular formula C104H146N18O31S2 and a molecular weight of 2208.54 g/mol. Its IUPAC name is 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 165097862
• Molecular Formula: C104H146N18O31S2
• Molecular Weight: 2208.54 g/mol
• Exact Mass: 2206.98
• IUPAC Name: 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: 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]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OCCCCCCN5C(=O)CC(C)C5=O)ccc4c3C2)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]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CSc3[nH]c4cc(OCCCCCCN5C(=O)CC(C)C5=O)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C52H73N9O16S.C52H73N9O15S/c1-5-26(2)45-49(73)55-21-42(68)56-36-25-78(76)50-34(33-11-10-32(20-35(33)57-50)77-13-9-7-6-8-12-60-44(70)14-27(3)51(60)74)15-29(47(71)54-22-43(69)58-45)16-39(65)46(28(4)40(66)24-62)59-48(72)37-19-31(63)23-61(37)52(75)30(17-38(36)64)18-41(53)67;1-5-26(2)45-49(73)55-21-42(68)56-36-25-77-50-34(33-11-10-32(20-35(33)57-50)76-13-9-7-6-8-12-60-44(70)14-27(3)51(60)74)15-29(47(71)54-22-43(69)58-45)16-39(65)46(28(4)40(66)24-62)59-48(72)37-19-31(63)23-61(37)52(75)30(17-38(36)64)18-41(53)67/h10-11,20,26-31,36-37,40,45-46,57,62-63,66H,5-9,12-19,21-25H2,1-4H3,(H2,53,67)(H,54,71)(H,55,73)(H,56,68)(H,58,69)(H,59,72);10-11,20,26-31,36-37,40,45-46,57,62-63,66H,5-9,12-19,21-25H2,1-4H3,(H2,53,67)(H,54,71)(H,55,73)(H,56,68)(H,58,69)(H,59,72)/t26-,27?,28-,29+,30-,31?,36-,37-,40-,45-,46-,78?;26-,27?,28-,29+,30-,31?,36-,37-,40-,45-,46-/m00/s1
• InChIKey: XUUODXQLFAGDNN-AFNGOAGBSA-N
• XLogP: -3.24
• TPSA: 749.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2208.54
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 165097862) is 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is 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]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OCCCCCCN5C(=O)CC(C)C5=O)ccc4c3C2)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]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CSc3[nH]c4cc(OCCCCCCN5C(=O)CC(C)C5=O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is XUUODXQLFAGDNN-AFNGOAGBSA-N. The full InChI is InChI=1S/C52H73N9O16S.C52H73N9O15S/c1-5-26(2)45-49(73)55-21-42(68)56-36-25-78(76)50-34(33-11-10-32(20-35(33)57-50)77-13-9-7-6-8-12-60-44(70)14-27(3)51(60)74)15-29(47(71)54-22-43(69)58-45)16-39(65)46(28(4)40(66)24-62)59-48(72)37-19-31(63)23-61(37)52(75)30(17-38(36)64)18-41(53)67;1-5-26(2)45-49(73)55-21-42(68)56-36-25-77-50-34(33-11-10-32(20-35(33)57-50)76-13-9-7-6-8-12-60-44(70)14-27(3)51(60)74)15-29(47(71)54-22-43(69)58-45)16-39(65)46(28(4)40(66)24-62)59-48(72)37-19-31(63)23-61(37)52(75)30(17-38(36)64)18-41(53)67/h10-11,20,26-31,36-37,40,45-46,57,62-63,66H,5-9,12-19,21-25H2,1-4H3,(H2,53,67)(H,54,71)(H,55,73)(H,56,68)(H,58,69)(H,59,72);10-11,20,26-31,36-37,40,45-46,57,62-63,66H,5-9,12-19,21-25H2,1-4H3,(H2,53,67)(H,54,71)(H,55,73)(H,56,68)(H,58,69)(H,59,72)/t26-,27?,28-,29+,30-,31?,36-,37-,40-,45-,46-,78?;26-,27?,28-,29+,30-,31?,36-,37-,40-,45-,46-/m00/s1.

What are the key properties of 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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 2208.54 g/mol, XLogP of -3.24, 30 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[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 165097862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).