2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid

C59H81N9O15S2 — CID 159342636

About 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid

2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid (PubChem CID 159342636) has the molecular formula C59H81N9O15S2 and a molecular weight of 1220.48 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid
• PubChem CID: 159342636
• Molecular Formula: C59H81N9O15S2
• Molecular Weight: 1220.48 g/mol
• Exact Mass: 1219.53
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCCSC5CC(=O)N(CC6CCC(C(=O)NC)CC6)C5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C59H81N9O15S2/c1-6-30(3)51-45(72)20-35-19-40-39-18-33(17-37(69)9-8-16-84-46-24-49(75)68(59(46)83)27-32-10-13-34(14-11-32)53(78)60-5)12-15-41(39)64-57(40)85-29-42(63-47(73)25-62-56(81)52(31(4)7-2)65-48(74)26-61-54(35)79)44(71)21-36(22-50(76)77)58(82)67-28-38(70)23-43(67)55(80)66-51/h12,15,18,30-32,34-36,38,42-43,46,51-52,64,70H,6-11,13-14,16-17,19-29H2,1-5H3,(H,60,78)(H,61,79)(H,62,81)(H,63,73)(H,65,74)(H,66,80)(H,76,77)/t30?,31-,32?,34?,35+,36-,38+,42-,43-,46?,51-,52-/m0/s1
• InChIKey: ZQRMURVNLLPRBE-FFXFHJTMSA-N
• XLogP: 1.50
• TPSA: 356.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.48
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid (CID 159342636) is 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid is CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CCCSC5CC(=O)N(CC6CCC(C(=O)NC)CC6)C5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid?

The InChIKey is ZQRMURVNLLPRBE-FFXFHJTMSA-N. The full InChI is InChI=1S/C59H81N9O15S2/c1-6-30(3)51-45(72)20-35-19-40-39-18-33(17-37(69)9-8-16-84-46-24-49(75)68(59(46)83)27-32-10-13-34(14-11-32)53(78)60-5)12-15-41(39)64-57(40)85-29-42(63-47(73)25-62-56(81)52(31(4)7-2)65-48(74)26-61-54(35)79)44(71)21-36(22-50(76)77)58(82)67-28-38(70)23-43(67)55(80)66-51/h12,15,18,30-32,34-36,38,42-43,46,51-52,64,70H,6-11,13-14,16-17,19-29H2,1-5H3,(H,60,78)(H,61,79)(H,62,81)(H,63,73)(H,65,74)(H,66,80)(H,76,77)/t30?,31-,32?,34?,35+,36-,38+,42-,43-,46?,51-,52-/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid?

2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid has a molecular weight of 1220.48 g/mol, XLogP of 1.50, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-21-[5-[1-[[4-(methylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-oxopentyl]-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]acetic acid is sourced from PubChem (CID 159342636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).