methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C48H55N7O4 — CID 162050914

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 162050914) has the molecular formula C48H55N7O4 and a molecular weight of 794.01 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 162050914
• Molecular Formula: C48H55N7O4
• Molecular Weight: 794.01 g/mol
• Exact Mass: 793.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCC5CNc6ccccc6C5)C4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H55N7O4/c1-28(2)44(54-48(58)59-3)47(57)55-20-6-9-41(55)45-51-27-40(53-45)33-16-14-31(15-17-33)30-10-12-32(13-11-30)37-23-39(50-26-37)42-35-18-19-36(22-35)43(42)46(56)52-25-29-21-34-7-4-5-8-38(34)49-24-29/h4-5,7-8,10-17,26-29,35-36,41-44,49H,6,9,18-25H2,1-3H3,(H,51,53)(H,52,56)(H,54,58)/t29?,35?,36?,41-,42?,43-,44-/m0/s1
• InChIKey: KPMAUCVMRMQVCI-XHTZDTMKSA-N
• XLogP: 8.04
• TPSA: 140.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.01
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 162050914) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-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-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C(C5C6CCC(C6)[C@@H]5C(=O)NCC5CNc6ccccc6C5)C4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is KPMAUCVMRMQVCI-XHTZDTMKSA-N. The full InChI is InChI=1S/C48H55N7O4/c1-28(2)44(54-48(58)59-3)47(57)55-20-6-9-41(55)45-51-27-40(53-45)33-16-14-31(15-17-33)30-10-12-32(13-11-30)37-23-39(50-26-37)42-35-18-19-36(22-35)43(42)46(56)52-25-29-21-34-7-4-5-8-38(34)49-24-29/h4-5,7-8,10-17,26-29,35-36,41-44,49H,6,9,18-25H2,1-3H3,(H,51,53)(H,52,56)(H,54,58)/t29?,35?,36?,41-,42?,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 794.01 g/mol, XLogP of 8.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 162050914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).