methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H56F2N6O5 — CID 158415791

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158415791) has the molecular formula C46H56F2N6O5 and a molecular weight of 810.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158415791
• Molecular Formula: C46H56F2N6O5
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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(C5C6CCC(C6)[C@H]5C(=O)N[C@@H](C(=O)NCC(F)F)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H56F2N6O5/c1-25(2)41(44(56)51-24-38(47)48)52-43(55)40-32-17-16-31(19-32)39(40)36-21-34(23-50-36)30-14-10-28(11-15-30)27-8-12-29(13-9-27)33-20-35(49-22-33)37-7-6-18-54(37)45(57)42(26(3)4)53-46(58)59-5/h8-15,22-23,25-26,31-32,37-42H,6-7,16-21,24H2,1-5H3,(H,51,56)(H,52,55)(H,53,58)/t31?,32?,37-,39?,40+,41+,42-/m0/s1
• InChIKey: CJFSUBCOZSMDGQ-FVWMAMKVSA-N
• XLogP: 7.28
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158415791) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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(C5C6CCC(C6)[C@H]5C(=O)N[C@@H](C(=O)NCC(F)F)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CJFSUBCOZSMDGQ-FVWMAMKVSA-N. The full InChI is InChI=1S/C46H56F2N6O5/c1-25(2)41(44(56)51-24-38(47)48)52-43(55)40-32-17-16-31(19-32)39(40)36-21-34(23-50-36)30-14-10-28(11-15-30)27-8-12-29(13-9-27)33-20-35(49-22-33)37-7-6-18-54(37)45(57)42(26(3)4)53-46(58)59-5/h8-15,22-23,25-26,31-32,37-42H,6-7,16-21,24H2,1-5H3,(H,51,56)(H,52,55)(H,53,58)/t31?,32?,37-,39?,40+,41+,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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 810.99 g/mol, XLogP of 7.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(3R)-3-[[(2R)-1-(2,2-difluoroethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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 158415791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).