methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate

C48H54N6O6 — CID 58499016

About methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate

methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 58499016) has the molecular formula C48H54N6O6 and a molecular weight of 811.00 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate
• PubChem CID: 58499016
• Molecular Formula: C48H54N6O6
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.41
• IUPAC Name: methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4c3)cc2)C1)C1CC1
• InChI: InChI=1S/C48H54N6O6/c1-27-17-41(53(25-27)46(56)38(31-9-10-31)22-43(55)59-3)39-21-37(23-49-39)30-7-5-29(6-8-30)33-13-14-35-20-36(16-15-34(35)19-33)40-24-50-45(51-40)42-18-28(2)26-54(42)47(57)44(32-11-12-32)52-48(58)60-4/h5-8,13-16,19-20,23-24,27-28,31-32,38,41-42,44H,9-12,17-18,21-22,25-26H2,1-4H3,(H,50,51)(H,52,58)/t27-,28-,38-,41-,42-,44-/m0/s1
• InChIKey: LFCZVDQAZDWCFQ-IELQKIPWSA-N
• XLogP: 7.95
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate (CID 58499016) is methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(-c5cnc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C6CC6)[nH]5)ccc4c3)cc2)C1)C1CC1.

What is the InChIKey of methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate?

The InChIKey is LFCZVDQAZDWCFQ-IELQKIPWSA-N. The full InChI is InChI=1S/C48H54N6O6/c1-27-17-41(53(25-27)46(56)38(31-9-10-31)22-43(55)59-3)39-21-37(23-49-39)30-7-5-29(6-8-30)33-13-14-35-20-36(16-15-34(35)19-33)40-24-50-45(51-40)42-18-28(2)26-54(42)47(57)44(32-11-12-32)52-48(58)60-4/h5-8,13-16,19-20,23-24,27-28,31-32,38,41-42,44H,9-12,17-18,21-22,25-26H2,1-4H3,(H,50,51)(H,52,58)/t27-,28-,38-,41-,42-,44-/m0/s1.

What are the key properties of methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate?

methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 811.00 g/mol, XLogP of 7.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-cyclopropyl-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58499016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).