methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

C41H37F4N7O5 — CID 137082394

About methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (PubChem CID 137082394) has the molecular formula C41H37F4N7O5 and a molecular weight of 783.78 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• PubChem CID: 137082394
• Molecular Formula: C41H37F4N7O5
• Molecular Weight: 783.78 g/mol
• Exact Mass: 783.28
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc(-c7ccc[nH]7)[nH]c6c5)ccc3-4)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C41H37F4N7O5/c1-21(2)34(51-38(54)55-3)37(53)52-20-39(56-13-14-57-39)18-33(52)36-47-19-32(50-36)24-7-10-26-25-9-6-22(15-27(25)40(42,43)41(44,45)28(26)16-24)23-8-11-29-31(17-23)49-35(48-29)30-5-4-12-46-30/h4-12,15-17,19,21,33-34,46H,13-14,18,20H2,1-3H3,(H,47,50)(H,48,49)(H,51,54)/t33-,34-/m0/s1
• InChIKey: NLOWHPFWWHYKID-HEVIKAOCSA-N
• XLogP: 7.88
• TPSA: 150.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.78
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate (CID 137082394) is methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc4c(c3)C(F)(F)C(F)(F)c3cc(-c5ccc6nc(-c7ccc[nH]7)[nH]c6c5)ccc3-4)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

The InChIKey is NLOWHPFWWHYKID-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H37F4N7O5/c1-21(2)34(51-38(54)55-3)37(53)52-20-39(56-13-14-57-39)18-33(52)36-47-19-32(50-36)24-7-10-26-25-9-6-22(15-27(25)40(42,43)41(44,45)28(26)16-24)23-8-11-29-31(17-23)49-35(48-29)30-5-4-12-46-30/h4-12,15-17,19,21,33-34,46H,13-14,18,20H2,1-3H3,(H,47,50)(H,48,49)(H,51,54)/t33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate has a molecular weight of 783.78 g/mol, XLogP of 7.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(8S)-8-[5-[9,9,10,10-tetrafluoro-7-[2-(1H-pyrrol-2-yl)-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 137082394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).