tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

C33H49FN6O8 — CID 155190056

About tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (PubChem CID 155190056) has the molecular formula C33H49FN6O8 and a molecular weight of 676.79 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• PubChem CID: 155190056
• Molecular Formula: C33H49FN6O8
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.36
• IUPAC Name: tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(N)=O)c3F)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C33H49FN6O8/c1-20(41)39-17-16-23-13-14-25(40(23)31(45)24(18-39)38-32(46)48-33(2,3)4)30(44)37-22(12-15-28(36)43)19-47-26-10-7-9-21(29(26)34)8-5-6-11-27(35)42/h7,9-10,22-25H,5-6,8,11-19H2,1-4H3,(H2,35,42)(H2,36,43)(H,37,44)(H,38,46)/t22-,23+,24-,25-/m0/s1
• InChIKey: BEGCNJKAEQEALM-NDBXHCKUSA-N
• XLogP: 1.66
• TPSA: 203.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (CID 155190056) is tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(N)=O)c3F)N2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

The InChIKey is BEGCNJKAEQEALM-NDBXHCKUSA-N. The full InChI is InChI=1S/C33H49FN6O8/c1-20(41)39-17-16-23-13-14-25(40(23)31(45)24(18-39)38-32(46)48-33(2,3)4)30(44)37-22(12-15-28(36)43)19-47-26-10-7-9-21(29(26)34)8-5-6-11-27(35)42/h7,9-10,22-25H,5-6,8,11-19H2,1-4H3,(H2,35,42)(H2,36,43)(H,37,44)(H,38,46)/t22-,23+,24-,25-/m0/s1.

What are the key properties of tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?

tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate has a molecular weight of 676.79 g/mol, XLogP of 1.66, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is sourced from PubChem (CID 155190056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).