methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

C46H53F2N5O6 — CID 159211785

About methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (PubChem CID 159211785) has the molecular formula C46H53F2N5O6 and a molecular weight of 809.95 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 159211785
• Molecular Formula: C46H53F2N5O6
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.40
• IUPAC Name: methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]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=Nc2ccc3c(c2C1)C(F)(F)c1cc(C2=CN=C([C@@H]4CC5(CC5)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)C2)ccc1-3)C(C)C
• InChI: InChI=1S/C46H53F2N5O6/c1-23(2)31(19-38(54)58-5)42(55)53-28-9-7-26(15-28)41(53)36-18-32-34(50-36)12-11-30-29-10-8-25(16-33(29)46(47,48)39(30)32)27-17-35(49-21-27)37-20-45(13-14-45)22-52(37)43(56)40(24(3)4)51-44(57)59-6/h8,10-12,16,21,23-24,26,28,31,37,40-41H,7,9,13-15,17-20,22H2,1-6H3,(H,51,57)/t26-,28+,31-,37-,40-,41-/m0/s1
• InChIKey: KQOSCTIYBXFDOW-NVCJHXIQSA-N
• XLogP: 7.60
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	7.60
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-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate (CID 159211785) is methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]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-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]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=Nc2ccc3c(c2C1)C(F)(F)c1cc(C2=CN=C([C@@H]4CC5(CC5)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)C2)ccc1-3)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

The InChIKey is KQOSCTIYBXFDOW-NVCJHXIQSA-N. The full InChI is InChI=1S/C46H53F2N5O6/c1-23(2)31(19-38(54)58-5)42(55)53-28-9-7-26(15-28)41(53)36-18-32-34(50-36)12-11-30-29-10-8-25(16-33(29)46(47,48)39(30)32)27-17-35(49-21-27)37-20-45(13-14-45)22-52(37)43(56)40(24(3)4)51-44(57)59-6/h8,10-12,16,21,23-24,26,28,31,37,40-41H,7,9,13-15,17-20,22H2,1-6H3,(H,51,57)/t26-,28+,31-,37-,40-,41-/m0/s1.

What are the key properties of methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(1R,3S,4S)-3-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate has a molecular weight of 809.95 g/mol, XLogP of 7.60, 10 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-[10,10-difluoro-8-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-1H-indeno[2,1-e]indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 159211785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).