2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C61H86N10O17S2 — CID 160640292

About 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 160640292) has the molecular formula C61H86N10O17S2 and a molecular weight of 1295.55 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 160640292
• Molecular Formula: C61H86N10O17S2
• Molecular Weight: 1295.55 g/mol
• Exact Mass: 1294.56
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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]1CC(=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)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CCN(C(=O)C6CCC(CN7C(=O)CC(C)C7=O)CC6)CC5)c(OC)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C61H86N10O17S2/c1-6-30(2)40-20-36(73)23-63-54(80)35-18-41-39-11-12-48(88-5)42(28-89-38-13-15-69(16-14-38)60(85)34-9-7-33(8-10-34)25-71-51(79)17-31(3)59(71)84)53(39)68-58(41)90(87)29-44(65-50(78)24-64-55(40)81)56(82)66-43(22-49(62)77)61(86)70-26-37(74)21-45(70)57(83)67-52(46(75)19-35)32(4)47(76)27-72/h11-12,30-35,37-38,40,43-45,47,52,68,72,74,76H,6-10,13-29H2,1-5H3,(H2,62,77)(H,63,80)(H,64,81)(H,65,78)(H,66,82)(H,67,83)/t30-,31?,32-,33?,34?,35+,37+,40-,43-,44-,45-,47-,52-,90?/m0/s1
• InChIKey: XBHWZSCFEVZSEP-YCVPMYCKSA-N
• XLogP: -1.01
• TPSA: 403.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.55
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 160640292) is 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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]1CC(=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)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CCN(C(=O)C6CCC(CN7C(=O)CC(C)C7=O)CC6)CC5)c(OC)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is XBHWZSCFEVZSEP-YCVPMYCKSA-N. The full InChI is InChI=1S/C61H86N10O17S2/c1-6-30(2)40-20-36(73)23-63-54(80)35-18-41-39-11-12-48(88-5)42(28-89-38-13-15-69(16-14-38)60(85)34-9-7-33(8-10-34)25-71-51(79)17-31(3)59(71)84)53(39)68-58(41)90(87)29-44(65-50(78)24-64-55(40)81)56(82)66-43(22-49(62)77)61(86)70-26-37(74)21-45(70)57(83)67-52(46(75)19-35)32(4)47(76)27-72/h11-12,30-35,37-38,40,43-45,47,52,68,72,74,76H,6-10,13-29H2,1-5H3,(H2,62,77)(H,63,80)(H,64,81)(H,65,78)(H,66,82)(H,67,83)/t30-,31?,32-,33?,34?,35+,37+,40-,43-,44-,45-,47-,52-,90?/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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 1295.55 g/mol, XLogP of -1.01, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-23-[[1-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]piperidin-4-yl]sulfanylmethyl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-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 160640292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).