methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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

C43H50F2N6O5 — CID 152989097

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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 152989097) has the molecular formula C43H50F2N6O5 and a molecular weight of 768.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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: 152989097
• Molecular Formula: C43H50F2N6O5
• Molecular Weight: 768.91 g/mol
• Exact Mass: 768.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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([C@@H]5C6CCC(C6)[C@H]5C(=O)NCC(=O)NCC(F)F)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C43H50F2N6O5/c1-24(2)40(50-43(55)56-3)42(54)51-16-4-5-35(51)33-18-31(20-46-33)27-10-6-25(7-11-27)26-8-12-28(13-9-26)32-19-34(47-21-32)38-29-14-15-30(17-29)39(38)41(53)49-23-37(52)48-22-36(44)45/h6-13,20-21,24,29-30,35-36,38-40H,4-5,14-19,22-23H2,1-3H3,(H,48,52)(H,49,53)(H,50,55)/t29?,30?,35-,38-,39+,40-/m0/s1
• InChIKey: UVXHPEIQOVXCIW-KTLBUMBDSA-N
• XLogP: 6.26
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.91
LogP ≤ 5	6.26
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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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 152989097) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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([C@@H]5C6CCC(C6)[C@H]5C(=O)NCC(=O)NCC(F)F)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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 UVXHPEIQOVXCIW-KTLBUMBDSA-N. The full InChI is InChI=1S/C43H50F2N6O5/c1-24(2)40(50-43(55)56-3)42(54)51-16-4-5-35(51)33-18-31(20-46-33)27-10-6-25(7-11-27)26-8-12-28(13-9-26)32-19-34(47-21-32)38-29-14-15-30(17-29)39(38)41(53)49-23-37(52)48-22-36(44)45/h6-13,20-21,24,29-30,35-36,38-40H,4-5,14-19,22-23H2,1-3H3,(H,48,52)(H,49,53)(H,50,55)/t29?,30?,35-,38-,39+,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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 768.91 g/mol, XLogP of 6.26, 13 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-[(2R,3R)-3-[[2-(2,2-difluoroethylamino)-2-oxoethyl]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 152989097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).