methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C44H49N7O4 — CID 161450126

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 161450126) has the molecular formula C44H49N7O4 and a molecular weight of 739.92 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 161450126
• Molecular Formula: C44H49N7O4
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-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)NCc5cnccn5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C44H49N7O4/c1-26(2)41(50-44(54)55-3)43(53)51-18-4-5-38(51)36-20-33(22-47-36)29-10-6-27(7-11-29)28-8-12-30(13-9-28)34-21-37(48-23-34)39-31-14-15-32(19-31)40(39)42(52)49-25-35-24-45-16-17-46-35/h6-13,16-17,22-24,26,31-32,38-41H,4-5,14-15,18-21,25H2,1-3H3,(H,49,52)(H,50,54)/t31?,32?,38-,39+,40-,41-/m0/s1
• InChIKey: WAKOVIXNXSNASX-YNLHGQOTSA-N
• XLogP: 6.87
• TPSA: 138.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 161450126) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-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)NCc5cnccn5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is WAKOVIXNXSNASX-YNLHGQOTSA-N. The full InChI is InChI=1S/C44H49N7O4/c1-26(2)41(50-44(54)55-3)43(53)51-18-4-5-38(51)36-20-33(22-47-36)29-10-6-27(7-11-29)28-8-12-30(13-9-28)34-21-37(48-23-34)39-31-14-15-32(19-31)40(39)42(52)49-25-35-24-45-16-17-46-35/h6-13,16-17,22-24,26,31-32,38-41H,4-5,14-15,18-21,25H2,1-3H3,(H,49,52)(H,50,54)/t31?,32?,38-,39+,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 739.92 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(pyrazin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 161450126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).