methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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

C46H51N5O4 — CID 148660143

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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 148660143) has the molecular formula C46H51N5O4 and a molecular weight of 737.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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: 148660143
• Molecular Formula: C46H51N5O4
• Molecular Weight: 737.95 g/mol
• Exact Mass: 737.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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)NCc5ccccc5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C46H51N5O4/c1-28(2)43(50-46(54)55-3)45(53)51-21-7-10-40(51)38-23-36(26-47-38)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-24-39(48-27-37)41-34-19-20-35(22-34)42(41)44(52)49-25-29-8-5-4-6-9-29/h4-6,8-9,11-18,26-28,34-35,40-43H,7,10,19-25H2,1-3H3,(H,49,52)(H,50,54)/t34?,35?,40-,41+,42-,43-/m0/s1
• InChIKey: NNPPKDGVRANMKT-RFZPRZHASA-N
• XLogP: 8.08
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.95
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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 148660143) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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)NCc5ccccc5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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 NNPPKDGVRANMKT-RFZPRZHASA-N. The full InChI is InChI=1S/C46H51N5O4/c1-28(2)43(50-46(54)55-3)45(53)51-21-7-10-40(51)38-23-36(26-47-38)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-24-39(48-27-37)41-34-19-20-35(22-34)42(41)44(52)49-25-29-8-5-4-6-9-29/h4-6,8-9,11-18,26-28,34-35,40-43H,7,10,19-25H2,1-3H3,(H,49,52)(H,50,54)/t34?,35?,40-,41+,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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-[(2S,3S)-3-(benzylcarbamoyl)-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 737.95 g/mol, XLogP of 8.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S,3S)-3-(benzylcarbamoyl)-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 148660143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).