[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate

C85H94N8O13S2 — CID 59034281

About [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate

[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate (PubChem CID 59034281) has the molecular formula C85H94N8O13S2 and a molecular weight of 1499.86 g/mol. Its IUPAC name is [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
• PubChem CID: 59034281
• Molecular Formula: C85H94N8O13S2
• Molecular Weight: 1499.86 g/mol
• Exact Mass: 1498.64
• IUPAC Name: [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CCCC[C@@H]3CCSS3)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1
• InChI: InChI=1S/C85H94N8O13S2/c86-69(38-54-40-89-70-26-12-8-22-61(54)70)82(97)101-46-58-36-56(44-103-84(99)78(87)65-42-91-72-28-14-10-24-63(65)72)67(48-105-80(95)50-17-3-1-4-18-50)76(58)52-31-32-53(35-52)77-59(47-102-83(98)74(39-55-41-90-71-27-13-9-23-62(55)71)93-75(94)30-16-7-21-60-33-34-107-108-60)37-57(68(77)49-106-81(96)51-19-5-2-6-20-51)45-104-85(100)79(88)66-43-92-73-29-15-11-25-64(66)73/h1-6,8-15,17-20,22-29,40-43,52-53,56-60,67-69,74,76-79,89-92H,7,16,21,30-39,44-49,86-88H2,(H,93,94)/t52?,53?,56?,57?,58?,59?,60-,67?,68?,69?,74?,76+,77-,78?,79?/m1/s1
• InChIKey: YBKNJYGMTBPSPR-KPBGRFEKSA-N
• XLogP: 13.36
• TPSA: 328.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.86
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?

The IUPAC name of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate (CID 59034281) is [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate.

What is the SMILES notation for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?

The canonical SMILES for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate is NC(Cc1c[nH]c2ccccc12)C(=O)OCC1CC(COC(=O)C(N)c2c[nH]c3ccccc23)C(COC(=O)c2ccccc2)[C@H]1C1CCC([C@@H]2C(COC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CCCC[C@@H]3CCSS3)CC(COC(=O)C(N)c3c[nH]c4ccccc34)C2COC(=O)c2ccccc2)C1.

What is the InChIKey of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?

The InChIKey is YBKNJYGMTBPSPR-KPBGRFEKSA-N. The full InChI is InChI=1S/C85H94N8O13S2/c86-69(38-54-40-89-70-26-12-8-22-61(54)70)82(97)101-46-58-36-56(44-103-84(99)78(87)65-42-91-72-28-14-10-24-63(65)72)67(48-105-80(95)50-17-3-1-4-18-50)76(58)52-31-32-53(35-52)77-59(47-102-83(98)74(39-55-41-90-71-27-13-9-23-62(55)71)93-75(94)30-16-7-21-60-33-34-107-108-60)37-57(68(77)49-106-81(96)51-19-5-2-6-20-51)45-104-85(100)79(88)66-43-92-73-29-15-11-25-64(66)73/h1-6,8-15,17-20,22-29,40-43,52-53,56-60,67-69,74,76-79,89-92H,7,16,21,30-39,44-49,86-88H2,(H,93,94)/t52?,53?,56?,57?,58?,59?,60-,67?,68?,69?,74?,76+,77-,78?,79?/m1/s1.

What are the key properties of [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate?

[(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate has a molecular weight of 1499.86 g/mol, XLogP of 13.36, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-[3-[(1R)-3-[[2-amino-2-(1H-indol-3-yl)acetyl]oxymethyl]-2-(benzoyloxymethyl)-5-[[2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]cyclopentyl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]oxymethyl]cyclopentyl]methyl benzoate is sourced from PubChem (CID 59034281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).