methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C46H51F4N7O7 — CID 157258286

About methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 157258286) has the molecular formula C46H51F4N7O7 and a molecular weight of 889.95 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• PubChem CID: 157258286
• Molecular Formula: C46H51F4N7O7
• Molecular Weight: 889.95 g/mol
• Exact Mass: 889.38
• IUPAC Name: methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C4)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C46H51F4N7O7/c1-21(2)36(54-43(61)63-4)41(59)57-29-11-7-26(15-29)39(57)40-52-20-35(53-40)24-9-13-31-30-12-8-23(16-32(30)45(47,48)46(49,50)33(31)17-24)27-18-34(51-19-27)38-25-6-10-28(14-25)56(38)42(60)37(22(3)58)55-44(62)64-5/h8-9,12-13,16-17,19-22,25-26,28-29,36-39,58H,6-7,10-11,14-15,18H2,1-5H3,(H,52,53)(H,54,61)(H,55,62)/t22-,25+,26+,28-,29-,36+,37+,38+,39+/m1/s1
• InChIKey: YRPUHDUYUUJKCB-KVIVBBDYSA-N
• XLogP: 7.04
• TPSA: 178.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.95
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 157258286) is methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)N5C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)C4)ccc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

The InChIKey is YRPUHDUYUUJKCB-KVIVBBDYSA-N. The full InChI is InChI=1S/C46H51F4N7O7/c1-21(2)36(54-43(61)63-4)41(59)57-29-11-7-26(15-29)39(57)40-52-20-35(53-40)24-9-13-31-30-12-8-23(16-32(30)45(47,48)46(49,50)33(31)17-24)27-18-34(51-19-27)38-25-6-10-28(14-25)56(38)42(60)37(22(3)58)55-44(62)64-5/h8-9,12-13,16-17,19-22,25-26,28-29,36-39,58H,6-7,10-11,14-15,18H2,1-5H3,(H,52,53)(H,54,61)(H,55,62)/t22-,25+,26+,28-,29-,36+,37+,38+,39+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 889.95 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-hydroxy-1-oxo-1-[(1R,3S,4S)-3-[4-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 157258286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).