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

C52H57F2N5O6 — CID 147700894

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

methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 147700894) has the molecular formula C52H57F2N5O6 and a molecular weight of 886.05 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 147700894
• Molecular Formula: C52H57F2N5O6
• Molecular Weight: 886.05 g/mol
• Exact Mass: 885.43
• IUPAC Name: methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-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=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C(C6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc3-4)cc2C1)C(C)C
• InChI: InChI=1S/C52H57F2N5O6/c1-27(2)38(23-45(60)64-5)48(61)59-35-11-7-32(18-35)47(59)43-21-33-17-29(10-14-41(33)56-43)30-8-12-36-37-13-9-31(20-40(37)52(53,54)39(36)19-30)34-22-42(55-25-34)44-24-51(15-16-51)26-58(44)49(62)46(28(3)4)57-50(63)65-6/h8-10,12-14,17,19-20,25,27-28,32,35,38,44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3,(H,57,63)/t32-,35+,38-,44?,46-,47-/m0/s1
• InChIKey: GSVAVWVHLMDCEI-RXFSGYKJSA-N
• XLogP: 9.26
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.05
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 147700894) is methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-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-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-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=Nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(C5=CN=C(C6CC7(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-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is GSVAVWVHLMDCEI-RXFSGYKJSA-N. The full InChI is InChI=1S/C52H57F2N5O6/c1-27(2)38(23-45(60)64-5)48(61)59-35-11-7-32(18-35)47(59)43-21-33-17-29(10-14-41(33)56-43)30-8-12-36-37-13-9-31(20-40(37)52(53,54)39(36)19-30)34-22-42(55-25-34)44-24-51(15-16-51)26-58(44)49(62)46(28(3)4)57-50(63)65-6/h8-10,12-14,17,19-20,25,27-28,32,35,38,44,46-47H,7,11,15-16,18,21-24,26H2,1-6H3,(H,57,63)/t32-,35+,38-,44?,46-,47-/m0/s1.

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

methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 886.05 g/mol, XLogP of 9.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1R,3S,4S)-3-[5-[9,9-difluoro-7-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 147700894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).