methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C51H60N4O8 — CID 159654264

About methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 159654264) has the molecular formula C51H60N4O8 and a molecular weight of 857.06 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 159654264
• Molecular Formula: C51H60N4O8
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.44
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(C4)OCCO3)cc2C1)C(C)C
• InChI: InChI=1S/C51H60N4O8/c1-29(2)37(25-47(56)60-5)49(58)54-17-7-9-45(54)43-23-33-21-31(11-15-41(33)52-43)35-13-14-36(40-28-51(27-39(35)40)62-19-20-63-51)32-12-16-42-34(22-32)24-44(53-42)46-10-8-18-55(46)50(59)38(30(3)4)26-48(57)61-6/h11-16,21-22,29-30,37-38,45-46H,7-10,17-20,23-28H2,1-6H3/t37-,38-,45-,46-/m0/s1
• InChIKey: MRYZHGACCTVNRD-AUUNSLFXSA-N
• XLogP: 7.77
• TPSA: 136.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 159654264) is methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(-c4ccc5c(c4)CC([C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)=N5)c4c3CC3(C4)OCCO3)cc2C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is MRYZHGACCTVNRD-AUUNSLFXSA-N. The full InChI is InChI=1S/C51H60N4O8/c1-29(2)37(25-47(56)60-5)49(58)54-17-7-9-45(54)43-23-33-21-31(11-15-41(33)52-43)35-13-14-36(40-28-51(27-39(35)40)62-19-20-63-51)32-12-16-42-34(22-32)24-44(53-42)46-10-8-18-55(46)50(59)38(30(3)4)26-48(57)61-6/h11-16,21-22,29-30,37-38,45-46H,7-10,17-20,23-28H2,1-6H3/t37-,38-,45-,46-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 857.06 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-4-yl]-3H-indol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159654264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).