[(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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate

C82H109N15O20S — CID 91396823

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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate (PubChem CID 91396823) has the molecular formula C82H109N15O20S and a molecular weight of 1656.93 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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate
• PubChem CID: 91396823
• Molecular Formula: C82H109N15O20S
• Molecular Weight: 1656.93 g/mol
• Exact Mass: 1655.77
• 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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=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)c1O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(C)=O)C(C)CC)C(C)CC
• InChI: InChI=1S/C82H109N15O20S/c1-9-42(3)69(78(107)92-54(23-16-17-28-83)75(104)95-70(43(4)10-2)79(108)94-58(32-47-38-89-53-22-15-14-21-48(47)53)77(106)93-57(44(5)98)31-45-19-12-11-13-20-45)96-76(105)56(25-26-64(85)99)91-74(103)55(24-18-29-88-82(86)87)90-73(102)52(84)40-118-63-37-65(100)97(80(63)109)30-27-66(101)117-71-50-36-60-59(115-41-116-60)35-49(50)67(68-51(71)39-114-81(68)110)46-33-61(111-6)72(113-8)62(34-46)112-7/h11-15,19-22,33-38,42-43,51-52,54-58,67-71,89,100,109H,9-10,16-18,23-32,39-41,83-84H2,1-8H3,(H2,85,99)(H,90,102)(H,91,103)(H,92,107)(H,93,106)(H,94,108)(H,95,104)(H,96,105)(H4,86,87,88)/t42?,43?,51-,52-,54-,55-,56-,57-,58-,67+,68-,69-,70-,71-/m0/s1
• InChIKey: NXWWNOVDKFWJER-FEAYUOEVSA-N
• XLogP: 3.38
• TPSA: 537.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

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'}

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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate (CID 91396823) 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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate is [H]/N=C(\N)NCCC[C@H](NC(=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)c1O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(C)=O)C(C)CC)C(C)CC.

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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate?

The InChIKey is NXWWNOVDKFWJER-FEAYUOEVSA-N. The full InChI is InChI=1S/C82H109N15O20S/c1-9-42(3)69(78(107)92-54(23-16-17-28-83)75(104)95-70(43(4)10-2)79(108)94-58(32-47-38-89-53-22-15-14-21-48(47)53)77(106)93-57(44(5)98)31-45-19-12-11-13-20-45)96-76(105)56(25-26-64(85)99)91-74(103)55(24-18-29-88-82(86)87)90-73(102)52(84)40-118-63-37-65(100)97(80(63)109)30-27-66(101)117-71-50-36-60-59(115-41-116-60)35-49(50)67(68-51(71)39-114-81(68)110)46-33-61(111-6)72(113-8)62(34-46)112-7/h11-15,19-22,33-38,42-43,51-52,54-58,67-71,89,100,109H,9-10,16-18,23-32,39-41,83-84H2,1-8H3,(H2,85,99)(H,90,102)(H,91,103)(H,92,107)(H,93,106)(H,94,108)(H,95,104)(H,96,105)(H4,86,87,88)/t42?,43?,51-,52-,54-,55-,56-,57-,58-,67+,68-,69-,70-,71-/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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate has a molecular weight of 1656.93 g/mol, XLogP of 3.38, 45 rotatable bonds, 16 hydrogen bond donors, and 25 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-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoate is sourced from PubChem (CID 91396823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).