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

C47H43FN4O8 — CID 157089766

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

(7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid (PubChem CID 157089766) has the molecular formula C47H43FN4O8 and a molecular weight of 810.88 g/mol. Its IUPAC name is (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid.

Molecular Properties

• Compound Name: (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid
• PubChem CID: 157089766
• Molecular Formula: C47H43FN4O8
• Molecular Weight: 810.88 g/mol
• Exact Mass: 810.31
• IUPAC Name: (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid
• SMILES: C#CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)O)c2cc(F)ccc21
• InChI: InChI=1S/C47H43FN4O8/c1-2-17-51-25-31(37-23-32(48)14-15-40(37)51)21-30-22-41(53)39(50-47(58)60-26-38-35-12-5-3-10-33(35)34-11-4-6-13-36(34)38)20-28-8-7-9-29(19-28)24-49-43(54)27-59-42-16-18-52(45(30)55)44(42)46(56)57/h1,3-15,19,23,25,30,38-39,42,44H,16-18,20-22,24,26-27H2,(H,49,54)(H,50,58)(H,56,57)/t30-,39+,42+,44+/m1/s1
• InChIKey: IYYOYWXHYKMMTC-OCXUTLPZSA-N
• XLogP: 5.38
• TPSA: 156.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid (CID 157089766) is (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid.

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

The canonical SMILES for (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid is C#CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)O)c2cc(F)ccc21.

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

The InChIKey is IYYOYWXHYKMMTC-OCXUTLPZSA-N. The full InChI is InChI=1S/C47H43FN4O8/c1-2-17-51-25-31(37-23-32(48)14-15-40(37)51)21-30-22-41(53)39(50-47(58)60-26-38-35-12-5-3-10-33(35)34-11-4-6-13-36(34)38)20-28-8-7-9-29(19-28)24-49-43(54)27-59-42-16-18-52(45(30)55)44(42)46(56)57/h1,3-15,19,23,25,30,38-39,42,44H,16-18,20-22,24,26-27H2,(H,49,54)(H,50,58)(H,56,57)/t30-,39+,42+,44+/m1/s1.

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

(7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid has a molecular weight of 810.88 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid is sourced from PubChem (CID 157089766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).