[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate

C81H119N21O20S2 — CID 59916813

About [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate (PubChem CID 59916813) has the molecular formula C81H119N21O20S2 and a molecular weight of 1771.10 g/mol. Its IUPAC name is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate
• PubChem CID: 59916813
• Molecular Formula: C81H119N21O20S2
• Molecular Weight: 1771.10 g/mol
• Exact Mass: 1769.84
• IUPAC Name: [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CCNC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)C1=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C81H119N21O20S2/c1-116-60-34-43(35-61(117-2)69(60)118-3)66-46-36-58-59(121-42-120-58)37-47(46)68(48-40-119-79(115)67(48)66)122-65(105)23-31-102-64(104)38-62(78(102)114)124-41-49(85)71(107)91-30-22-63(103)95-52(20-13-28-92-80(87)88)72(108)98-55(21-14-29-93-81(89)90)74(110)100-56(24-32-123-4)76(112)97-54(19-9-12-27-84)75(111)101-57(33-44-39-94-50-16-6-5-15-45(44)50)77(113)99-53(18-8-11-26-83)73(109)96-51(70(86)106)17-7-10-25-82/h5-6,15-16,34-37,39,48-49,51-57,62,66-68,94H,7-14,17-33,38,40-42,82-85H2,1-4H3,(H2,86,106)(H,91,107)(H,95,103)(H,96,109)(H,97,112)(H,98,108)(H,99,113)(H,100,110)(H,101,111)(H4,87,88,92)(H4,89,90,93)/t48-,49-,51-,52-,53-,54-,55-,56-,57-,62?,66+,67-,68-/m0/s1
• InChIKey: RXORDMZMTJGPKG-GJCHZYHYSA-N
• XLogP: -1.69
• TPSA: 655.69 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.10
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The IUPAC name of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate (CID 59916813) is [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate.

What is the SMILES notation for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The canonical SMILES for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate is [H]/N=C(\N)NCCC[C@H](NC(=O)CCNC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)O[C@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)C1=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

The InChIKey is RXORDMZMTJGPKG-GJCHZYHYSA-N. The full InChI is InChI=1S/C81H119N21O20S2/c1-116-60-34-43(35-61(117-2)69(60)118-3)66-46-36-58-59(121-42-120-58)37-47(46)68(48-40-119-79(115)67(48)66)122-65(105)23-31-102-64(104)38-62(78(102)114)124-41-49(85)71(107)91-30-22-63(103)95-52(20-13-28-92-80(87)88)72(108)98-55(21-14-29-93-81(89)90)74(110)100-56(24-32-123-4)76(112)97-54(19-9-12-27-84)75(111)101-57(33-44-39-94-50-16-6-5-15-45(44)50)77(113)99-53(18-8-11-26-83)73(109)96-51(70(86)106)17-7-10-25-82/h5-6,15-16,34-37,39,48-49,51-57,62,66-68,94H,7-14,17-33,38,40-42,82-85H2,1-4H3,(H2,86,106)(H,91,107)(H,95,103)(H,96,109)(H,97,112)(H,98,108)(H,99,113)(H,100,110)(H,101,111)(H4,87,88,92)(H4,89,90,93)/t48-,49-,51-,52-,53-,54-,55-,56-,57-,62?,66+,67-,68-/m0/s1.

What are the key properties of [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate?

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate has a molecular weight of 1771.10 g/mol, XLogP of -1.69, 54 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 3-[3-[(2R)-2-amino-3-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 59916813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).