methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C53H58F2N4O6 — CID 160659608

About methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 160659608) has the molecular formula C53H58F2N4O6 and a molecular weight of 885.06 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 160659608
• Molecular Formula: C53H58F2N4O6
• Molecular Weight: 885.06 g/mol
• Exact Mass: 884.43
• IUPAC Name: methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Cc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1)C(C)C
• InChI: InChI=1S/C53H58F2N4O6/c1-28(2)41(24-46(60)64-5)49(61)59-38-12-9-34(20-38)48(59)36-18-31-8-7-30(17-35(31)19-36)32-10-13-39-40-14-11-33(22-43(40)53(54,55)42(39)21-32)37-23-44(56-26-37)45-25-52(15-16-52)27-58(45)50(62)47(29(3)4)57-51(63)65-6/h7-8,10-11,13-14,17-18,21-22,26,28-29,34,38,41,45,47-48H,9,12,15-16,19-20,23-25,27H2,1-6H3,(H,57,63)/t34-,38+,41-,45-,47-,48-/m0/s1
• InChIKey: RLMQGJOQBDXYTG-NVANVDRTSA-N
• XLogP: 9.58
• TPSA: 117.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.06
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 160659608) is methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C1=Cc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is RLMQGJOQBDXYTG-NVANVDRTSA-N. The full InChI is InChI=1S/C53H58F2N4O6/c1-28(2)41(24-46(60)64-5)49(61)59-38-12-9-34(20-38)48(59)36-18-31-8-7-30(17-35(31)19-36)32-10-13-39-40-14-11-33(22-43(40)53(54,55)42(39)21-32)37-23-44(56-26-37)45-25-52(15-16-52)27-58(45)50(62)47(29(3)4)57-51(63)65-6/h7-8,10-11,13-14,17-18,21-22,26,28-29,34,38,41,45,47-48H,9,12,15-16,19-20,23-25,27H2,1-6H3,(H,57,63)/t34-,38+,41-,45-,47-,48-/m0/s1.

What are the key properties of methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 885.06 g/mol, XLogP of 9.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-1H-inden-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160659608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).