4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate

C₅₅H₅₇N₅O₁₂S — CID 158840891

About 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate (PubChem CID 158840891) has the molecular formula C₅₅H₅₇N₅O₁₂S and a molecular weight of 1012.15 g/mol. Its IUPAC name is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate.

Molecular Properties

• Compound Name: 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate
• PubChem CID: 158840891
• Molecular Formula: C₅₅H₅₇N₅O₁₂S
• Molecular Weight: 1012.15 g/mol
• Exact Mass: 1011.37
• IUPAC Name: 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate
• SMILES: COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@H](C)C1=O.O=C(OCc1ccccc1)[C@@H]1CCOS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C26H23NO7S.C17H20N2O3.C12H14N2O2/c28-25(32-16-18-8-2-1-3-9-18)24-14-15-34-35(30,31)27(24)26(29)33-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;1-11-7-8-19(16(11)20)15(17(21)22-2)9-12-10-18-14-6-4-3-5-13(12)14;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h1-13,23-24H,14-17H2;3-6,10-11,15,18H,7-9H2,1-2H3;2-5,7,10,14H,6,13H2,1H3/t24-;11-,15-;10-/m000/s1
• InChIKey: IYFOHKDHSKFGGT-RYLMXUSOSA-N
• XLogP: 7.35
• TPSA: 229.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.15
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?

The IUPAC name of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate (CID 158840891) is 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate.

What is the SMILES notation for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?

The canonical SMILES for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate is COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC[C@H](C)C1=O.O=C(OCc1ccccc1)[C@@H]1CCOS(=O)(=O)N1C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?

The InChIKey is IYFOHKDHSKFGGT-RYLMXUSOSA-N. The full InChI is InChI=1S/C26H23NO7S.C17H20N2O3.C12H14N2O2/c28-25(32-16-18-8-2-1-3-9-18)24-14-15-34-35(30,31)27(24)26(29)33-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23;1-11-7-8-19(16(11)20)15(17(21)22-2)9-12-10-18-14-6-4-3-5-13(12)14;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h1-13,23-24H,14-17H2;3-6,10-11,15,18H,7-9H2,1-2H3;2-5,7,10,14H,6,13H2,1H3/t24-;11-,15-;10-/m000/s1.

What are the key properties of 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate?

4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate has a molecular weight of 1012.15 g/mol, XLogP of 7.35, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 3-O-(9H-fluoren-9-ylmethyl) (4S)-2,2-dioxooxathiazinane-3,4-dicarboxylate;methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-2-oxopyrrolidin-1-yl]propanoate is sourced from PubChem (CID 158840891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158840891 — identifiers, structure, computed properties (public domain)

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