oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H53N7O9 — CID 148538807

About oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 148538807) has the molecular formula C49H53N7O9 and a molecular weight of 884.00 g/mol. Its IUPAC name is oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 148538807
• Molecular Formula: C49H53N7O9
• Molecular Weight: 884.00 g/mol
• Exact Mass: 883.39
• IUPAC Name: oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)C5)ccc4c(=O)c3c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H53N7O9/c1-28(2)42(53-48(60)62-3)46(58)56-20-8-12-39(56)45-51-27-37(52-45)31-14-16-40-35(23-31)44(57)34-15-13-30(25-41(34)65-40)32-24-36(50-26-32)38-11-7-19-55(38)47(59)43(29-9-5-4-6-10-29)54-49(61)64-33-17-21-63-22-18-33/h4-6,9-10,13-16,23,25-28,33,38-39,42-43H,7-8,11-12,17-22,24H2,1-3H3,(H,51,52)(H,53,60)(H,54,61)/t38-,39-,42-,43+/m0/s1
• InChIKey: MRTHKXRGKNGZBH-SRKAZUPUSA-N
• XLogP: 7.20
• TPSA: 197.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.00
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 148538807) is oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC6CCOCC6)c6ccccc6)C5)ccc4c(=O)c3c2)[nH]1)C(C)C.

What is the InChIKey of oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MRTHKXRGKNGZBH-SRKAZUPUSA-N. The full InChI is InChI=1S/C49H53N7O9/c1-28(2)42(53-48(60)62-3)46(58)56-20-8-12-39(56)45-51-27-37(52-45)31-14-16-40-35(23-31)44(57)34-15-13-30(25-41(34)65-40)32-24-36(50-26-32)38-11-7-19-55(38)47(59)43(29-9-5-4-6-10-29)54-49(61)64-33-17-21-63-22-18-33/h4-6,9-10,13-16,23,25-28,33,38-39,42-43H,7-8,11-12,17-22,24H2,1-3H3,(H,51,52)(H,53,60)(H,54,61)/t38-,39-,42-,43+/m0/s1.

What are the key properties of oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 884.00 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[(1R)-2-[(2S)-2-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-3-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 148538807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).