methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H54F2N6O6 — CID 58313113

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58313113) has the molecular formula C45H54F2N6O6 and a molecular weight of 812.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58313113
• Molecular Formula: C45H54F2N6O6
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)CC(F)(F)C6)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C45H54F2N6O6/c1-26(2)38(50-42(56)58-5)40(54)52-17-7-8-36(52)34-18-32(21-48-34)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-19-35(49-22-33)37-20-44(23-45(46,47)24-44)25-53(37)41(55)39(27(3)4)51-43(57)59-6/h9-16,21-22,26-27,36-39H,7-8,17-20,23-25H2,1-6H3,(H,50,56)(H,51,57)/t36-,37-,38-,39-/m0/s1
• InChIKey: JPMCAYYQTLQGLO-GTKRZRNESA-N
• XLogP: 7.49
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58313113) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)CC(F)(F)C6)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JPMCAYYQTLQGLO-GTKRZRNESA-N. The full InChI is InChI=1S/C45H54F2N6O6/c1-26(2)38(50-42(56)58-5)40(54)52-17-7-8-36(52)34-18-32(21-48-34)30-13-9-28(10-14-30)29-11-15-31(16-12-29)33-19-35(49-22-33)37-20-44(23-45(46,47)24-44)25-53(37)41(55)39(27(3)4)51-43(57)59-6/h9-16,21-22,26-27,36-39H,7-8,17-20,23-25H2,1-6H3,(H,50,56)(H,51,57)/t36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 812.96 g/mol, XLogP of 7.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58313113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).