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

C49H53F4N7O6 — CID 161172578

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161172578) has the molecular formula C49H53F4N7O6 and a molecular weight of 912.00 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 161172578
• Molecular Formula: C49H53F4N7O6
• Molecular Weight: 912.00 g/mol
• Exact Mass: 911.40
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C49H53F4N7O6/c1-24(2)40(57-46(63)65-5)44(61)59-17-7-8-39(59)43-54-23-38(56-43)28-11-15-33-32-14-10-27(20-34(32)48(50,51)49(52,53)35(33)21-28)26-12-16-36-30(18-26)22-37(55-36)42-29-9-13-31(19-29)60(42)45(62)41(25(3)4)58-47(64)66-6/h10-12,14-16,18,20-21,23-25,29,31,39-42H,7-9,13,17,19,22H2,1-6H3,(H,54,56)(H,57,63)(H,58,64)/t29-,31+,39-,40-,41-,42?/m0/s1
• InChIKey: URJNUUQLYYFQTR-MBNCEGAXSA-N
• XLogP: 9.04
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.00
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161172578) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5c(c4)CC(C4[C@H]6CC[C@H](C6)N4C(=O)[C@@H](NC(=O)OC)C(C)C)=N5)ccc2-3)[nH]1)C(C)C.

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

The InChIKey is URJNUUQLYYFQTR-MBNCEGAXSA-N. The full InChI is InChI=1S/C49H53F4N7O6/c1-24(2)40(57-46(63)65-5)44(61)59-17-7-8-39(59)43-54-23-38(56-43)28-11-15-33-32-14-10-27(20-34(32)48(50,51)49(52,53)35(33)21-28)26-12-16-36-30(18-26)22-37(55-36)42-29-9-13-31(19-29)60(42)45(62)41(25(3)4)58-47(64)66-6/h10-12,14-16,18,20-21,23-25,29,31,39-42H,7-9,13,17,19,22H2,1-6H3,(H,54,56)(H,57,63)(H,58,64)/t29-,31+,39-,40-,41-,42?/m0/s1.

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

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 912.00 g/mol, XLogP of 9.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).