methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate

C46H45FN4O8 — CID 160771257

About methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate

methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate (PubChem CID 160771257) has the molecular formula C46H45FN4O8 and a molecular weight of 800.88 g/mol. Its IUPAC name is methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate
• PubChem CID: 160771257
• Molecular Formula: C46H45FN4O8
• Molecular Weight: 800.88 g/mol
• Exact Mass: 800.32
• IUPAC Name: methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate
• SMILES: COC(=O)C[C@@H]1[C@@H]2CCN1C(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)CC(=O)[C@@H](NC(=O)OCC1c3ccccc3-c3ccccc31)Cc1cccc(c1)CNC(=O)CO2
• InChI: InChI=1S/C46H45FN4O8/c1-57-44(54)22-40-42-15-16-51(40)45(55)29(19-30-24-48-38-14-13-31(47)21-36(30)38)20-41(52)39(18-27-7-6-8-28(17-27)23-49-43(53)26-58-42)50-46(56)59-25-37-34-11-4-2-9-32(34)33-10-3-5-12-35(33)37/h2-14,17,21,24,29,37,39-40,42,48H,15-16,18-20,22-23,25-26H2,1H3,(H,49,53)(H,50,56)/t29-,39+,40-,42+/m1/s1
• InChIKey: JCKFVLJDGRYXME-GRCKSYKBSA-N
• XLogP: 5.75
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.88
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate?

The IUPAC name of methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate (CID 160771257) is methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate.

What is the SMILES notation for methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate?

The canonical SMILES for methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate is COC(=O)C[C@@H]1[C@@H]2CCN1C(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)CC(=O)[C@@H](NC(=O)OCC1c3ccccc3-c3ccccc31)Cc1cccc(c1)CNC(=O)CO2.

What is the InChIKey of methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate?

The InChIKey is JCKFVLJDGRYXME-GRCKSYKBSA-N. The full InChI is InChI=1S/C46H45FN4O8/c1-57-44(54)22-40-42-15-16-51(40)45(55)29(19-30-24-48-38-14-13-31(47)21-36(30)38)20-41(52)39(18-27-7-6-8-28(17-27)23-49-43(53)26-58-42)50-46(56)59-25-37-34-11-4-2-9-32(34)33-10-3-5-12-35(33)37/h2-14,17,21,24,29,37,39-40,42,48H,15-16,18-20,22-23,25-26H2,1H3,(H,49,53)(H,50,56)/t29-,39+,40-,42+/m1/s1.

What are the key properties of methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate?

methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate has a molecular weight of 800.88 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate is sourced from PubChem (CID 160771257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).