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

C45H53F4N7O7 — CID 162120324

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

2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 162120324) has the molecular formula C45H53F4N7O7 and a molecular weight of 879.95 g/mol. Its IUPAC name is 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 162120324
• Molecular Formula: C45H53F4N7O7
• Molecular Weight: 879.95 g/mol
• Exact Mass: 879.39
• IUPAC Name: 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C
• InChI: InChI=1S/C45H53F4N7O7/c1-24(2)37(53-42(59)62-6)41(58)56-16-8-10-36(56)39-51-23-34(52-39)27-12-14-30-29-13-11-26(19-31(29)44(46,47)45(48,49)32(30)20-27)28-21-33(50-22-28)35-9-7-15-55(35)40(57)38(25(3)4)54-43(60)63-18-17-61-5/h11-14,19-20,22-25,35-38H,7-10,15-18,21H2,1-6H3,(H,51,52)(H,53,59)(H,54,60)/t35-,36-,37-,38-/m0/s1
• InChIKey: ZHIBSZJLDWHYNO-ZQWQDMLBSA-N
• XLogP: 7.56
• TPSA: 167.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.95
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 162120324) is 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COCCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)C1)C(C)C.

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

The InChIKey is ZHIBSZJLDWHYNO-ZQWQDMLBSA-N. The full InChI is InChI=1S/C45H53F4N7O7/c1-24(2)37(53-42(59)62-6)41(58)56-16-8-10-36(56)39-51-23-34(52-39)27-12-14-30-29-13-11-26(19-31(29)44(46,47)45(48,49)32(30)20-27)28-21-33(50-22-28)35-9-7-15-55(35)40(57)38(25(3)4)54-43(60)63-18-17-61-5/h11-14,19-20,22-25,35-38H,7-10,15-18,21H2,1-6H3,(H,51,52)(H,53,59)(H,54,60)/t35-,36-,37-,38-/m0/s1.

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

2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 879.95 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 162120324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).