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

C48H53N5O4 — CID 140809112

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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 140809112) has the molecular formula C48H53N5O4 and a molecular weight of 763.98 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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: 140809112
• Molecular Formula: C48H53N5O4
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.41
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NC5(c6ccccc6)CC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C48H53N5O4/c1-29(2)44(51-47(56)57-3)46(55)53-23-7-10-41(53)39-25-36(27-49-39)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-26-40(50-28-37)42-34-19-20-35(24-34)43(42)45(54)52-48(21-22-48)38-8-5-4-6-9-38/h4-6,8-9,11-18,27-29,34-35,41-44H,7,10,19-26H2,1-3H3,(H,51,56)(H,52,54)/t34-,35+,41-,42-,43+,44-/m0/s1
• InChIKey: VUKKHTPHRKXQID-HKKRGAGXSA-N
• XLogP: 8.56
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 140809112) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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]5[C@H]6CC[C@H](C6)[C@H]5C(=O)NC5(c6ccccc6)CC5)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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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 VUKKHTPHRKXQID-HKKRGAGXSA-N. The full InChI is InChI=1S/C48H53N5O4/c1-29(2)44(51-47(56)57-3)46(55)53-23-7-10-41(53)39-25-36(27-49-39)32-15-11-30(12-16-32)31-13-17-33(18-14-31)37-26-40(50-28-37)42-34-19-20-35(24-34)43(42)45(54)52-48(21-22-48)38-8-5-4-6-9-38/h4-6,8-9,11-18,27-29,34-35,41-44H,7,10,19-26H2,1-3H3,(H,51,56)(H,52,54)/t34-,35+,41-,42-,43+,44-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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 763.98 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(1S,2R,3R,4R)-3-[(1-phenylcyclopropyl)carbamoyl]-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 140809112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).