methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

C54H54F2N8O9 — CID 155070624

About methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 155070624) has the molecular formula C54H54F2N8O9 and a molecular weight of 997.07 g/mol. Its IUPAC name is methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 155070624
• Molecular Formula: C54H54F2N8O9
• Molecular Weight: 997.07 g/mol
• Exact Mass: 996.40
• IUPAC Name: methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC=C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C54H54F2N8O9/c1-69-51(67)61-42(24-31-17-20-71-21-18-31)49(65)63-19-7-6-10-44(63)47-57-29-43(60-47)35-12-15-37-36-14-11-33(25-38(36)54(55,56)39(37)26-35)34-13-16-40-41(27-34)59-48(58-40)45-28-53(72-22-23-73-53)30-64(45)50(66)46(62-52(68)70-2)32-8-4-3-5-9-32/h3-6,8-16,25-27,29,31,42,44-46H,7,17-24,28,30H2,1-2H3,(H,57,60)(H,58,59)(H,61,67)(H,62,68)/t42-,44-,45?,46+/m0/s1
• InChIKey: BKXJANCKOYYLJF-XWWWQUPBSA-N
• XLogP: 8.23
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.07
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate (CID 155070624) is methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](CC1CCOCC1)C(=O)N1CCC=C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc(C6CC7(CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)OCCO7)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is BKXJANCKOYYLJF-XWWWQUPBSA-N. The full InChI is InChI=1S/C54H54F2N8O9/c1-69-51(67)61-42(24-31-17-20-71-21-18-31)49(65)63-19-7-6-10-44(63)47-57-29-43(60-47)35-12-15-37-36-14-11-33(25-38(36)54(55,56)39(37)26-35)34-13-16-40-41(27-34)59-48(58-40)45-28-53(72-22-23-73-53)30-64(45)50(66)46(62-52(68)70-2)32-8-4-3-5-9-32/h3-6,8-16,25-27,29,31,42,44-46H,7,17-24,28,30H2,1-2H3,(H,57,60)(H,58,59)(H,61,67)(H,62,68)/t42-,44-,45?,46+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 997.07 g/mol, XLogP of 8.23, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[8-[6-[9,9-difluoro-7-[2-[(6S)-1-[(2S)-2-(methoxycarbonylamino)-3-(oxan-4-yl)propanoyl]-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 155070624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).