(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide

C87H125N23O19S2 — CID 59916771

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide (PubChem CID 59916771) has the molecular formula C87H125N23O19S2 and a molecular weight of 1861.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
• PubChem CID: 59916771
• Molecular Formula: C87H125N23O19S2
• Molecular Weight: 1861.23 g/mol
• Exact Mass: 1859.90
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)CCNC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)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/C87H125N23O19S2/c1-124-66-38-47(39-67(125-2)75(66)126-3)72-52-40-64-65(129-46-128-64)41-53(52)74(54-44-127-85(123)73(54)72)102-50-24-22-49(23-25-50)101-70(112)27-35-110-71(113)42-68(84(110)122)131-45-55(91)77(115)97-34-26-69(111)103-58(20-13-32-98-86(93)94)78(116)106-61(21-14-33-99-87(95)96)80(118)108-62(28-36-130-4)82(120)105-60(19-9-12-31-90)81(119)109-63(37-48-43-100-56-16-6-5-15-51(48)56)83(121)107-59(18-8-11-30-89)79(117)104-57(76(92)114)17-7-10-29-88/h5-6,15-16,22-25,38-41,43,54-55,57-63,68,72-74,100,102H,7-14,17-21,26-37,42,44-46,88-91H2,1-4H3,(H2,92,114)(H,97,115)(H,101,112)(H,103,111)(H,104,117)(H,105,120)(H,106,116)(H,107,121)(H,108,118)(H,109,119)(H4,93,94,98)(H4,95,96,99)/t54-,55-,57-,58-,59-,60-,61-,62-,63-,68?,72+,73-,74+/m0/s1
• InChIKey: PBYWOQZDPLFWMD-WEDBDKHQSA-N
• XLogP: -0.18
• TPSA: 670.52 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 56
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.23
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	22
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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide (CID 59916771) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)CCNC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)Nc2ccc(N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide?

The InChIKey is PBYWOQZDPLFWMD-WEDBDKHQSA-N. The full InChI is InChI=1S/C87H125N23O19S2/c1-124-66-38-47(39-67(125-2)75(66)126-3)72-52-40-64-65(129-46-128-64)41-53(52)74(54-44-127-85(123)73(54)72)102-50-24-22-49(23-25-50)101-70(112)27-35-110-71(113)42-68(84(110)122)131-45-55(91)77(115)97-34-26-69(111)103-58(20-13-32-98-86(93)94)78(116)106-61(21-14-33-99-87(95)96)80(118)108-62(28-36-130-4)82(120)105-60(19-9-12-31-90)81(119)109-63(37-48-43-100-56-16-6-5-15-51(48)56)83(121)107-59(18-8-11-30-89)79(117)104-57(76(92)114)17-7-10-29-88/h5-6,15-16,22-25,38-41,43,54-55,57-63,68,72-74,100,102H,7-14,17-21,26-37,42,44-46,88-91H2,1-4H3,(H2,92,114)(H,97,115)(H,101,112)(H,103,111)(H,104,117)(H,105,120)(H,106,116)(H,107,121)(H,108,118)(H,109,119)(H4,93,94,98)(H4,95,96,99)/t54-,55-,57-,58-,59-,60-,61-,62-,63-,68?,72+,73-,74+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide has a molecular weight of 1861.23 g/mol, XLogP of -0.18, 56 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[(2R)-3-[1-[3-[4-[[(5S,5aS,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]amino]anilino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 59916771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).