tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate

C53H69F3N6O5Si — CID 169314959

About tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate

tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate (PubChem CID 169314959) has the molecular formula C53H69F3N6O5Si and a molecular weight of 955.25 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate
• PubChem CID: 169314959
• Molecular Formula: C53H69F3N6O5Si
• Molecular Weight: 955.25 g/mol
• Exact Mass: 954.51
• IUPAC Name: tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate
• SMILES: COCOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CCCC3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C53H69F3N6O5Si/c1-31(2)68(32(3)4,33(5)6)23-20-38-40(55)18-16-34-24-37(66-30-64-10)25-39(44(34)38)47-46(56)48-45-41(57-47)14-11-12-15-42-43-19-17-36(62(43)51(63)67-52(7,8)9)28-61(42)49(45)59-50(58-48)65-29-53-21-13-22-60(53)27-35(54)26-53/h16,18,24-25,31-33,35-36,42-43H,11-15,17,19,21-22,26-30H2,1-10H3/t35-,36-,42-,43+,53+/m1/s1
• InChIKey: XSNXTBSYPOJHKH-MLIOTXORSA-N
• XLogP: 11.31
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.25
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate (CID 169314959) is tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate is COCOc1cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@H]2CCCC3)N4C(=O)OC(C)(C)C)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

The InChIKey is XSNXTBSYPOJHKH-MLIOTXORSA-N. The full InChI is InChI=1S/C53H69F3N6O5Si/c1-31(2)68(32(3)4,33(5)6)23-20-38-40(55)18-16-34-24-37(66-30-64-10)25-39(44(34)38)47-46(56)48-45-41(57-47)14-11-12-15-42-43-19-17-36(62(43)51(63)67-52(7,8)9)28-61(42)49(45)59-50(58-48)65-29-53-21-13-22-60(53)27-35(54)26-53/h16,18,24-25,31-33,35-36,42-43H,11-15,17,19,21-22,26-30H2,1-10H3/t35-,36-,42-,43+,53+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate?

tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate has a molecular weight of 955.25 g/mol, XLogP of 11.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-16-fluoro-19-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,14,18,20,22-pentazapentacyclo[11.7.1.14,7.02,8.017,21]docosa-1(20),13(21),14,16,18-pentaene-22-carboxylate is sourced from PubChem (CID 169314959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).