N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide

C28H27N5O7 — CID 146225879

About N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide

N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225879) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 146225879
• Molecular Formula: C28H27N5O7
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#C[C@@]3(O)CO[C@@H]4[C@@H](O)CO[C@@H]43)cc21
• InChI: InChI=1S/C28H27N5O7/c1-33-19-11-17(9-10-28(37)15-40-23-20(34)14-39-24(23)28)7-8-21(19)38-13-18(27(33)36)29-26(35)25-30-22(31-32-25)12-16-5-3-2-4-6-16/h2-8,11,18,20,23-24,34,37H,12-15H2,1H3,(H,29,35)(H,30,31,32)/t18-,20-,23+,24-,28+/m0/s1
• InChIKey: SUZIUNCHHSRDJO-IVIGBJOHSA-N
• XLogP: -0.21
• TPSA: 159.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide (CID 146225879) is N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#C[C@@]3(O)CO[C@@H]4[C@@H](O)CO[C@@H]43)cc21.

What is the InChIKey of N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is SUZIUNCHHSRDJO-IVIGBJOHSA-N. The full InChI is InChI=1S/C28H27N5O7/c1-33-19-11-17(9-10-28(37)15-40-23-20(34)14-39-24(23)28)7-8-21(19)38-13-18(27(33)36)29-26(35)25-30-22(31-32-25)12-16-5-3-2-4-6-16/h2-8,11,18,20,23-24,34,37H,12-15H2,1H3,(H,29,35)(H,30,31,32)/t18-,20-,23+,24-,28+/m0/s1.

What are the key properties of N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide?

N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 545.55 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).