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

C52H62N6O8 — CID 58499001

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

methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 58499001) has the molecular formula C52H62N6O8 and a molecular weight of 899.10 g/mol. Its IUPAC name is methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 58499001
• Molecular Formula: C52H62N6O8
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.46
• IUPAC Name: methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-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)C6CCOCC6)[nH]5)ccc4c3)cc2)C1)C1CCOCC1
• InChI: InChI=1S/C52H62N6O8/c1-31-21-45(57(29-31)50(60)42(26-47(59)63-3)35-13-17-65-18-14-35)43-25-41(27-53-43)34-7-5-33(6-8-34)37-9-10-39-24-40(12-11-38(39)23-37)44-28-54-49(55-44)46-22-32(2)30-58(46)51(61)48(56-52(62)64-4)36-15-19-66-20-16-36/h5-12,23-24,27-28,31-32,35-36,42,45-46,48H,13-22,25-26,29-30H2,1-4H3,(H,54,55)(H,56,62)/t31-,32-,42-,45-,46-,48-/m0/s1
• InChIKey: RZXRHBDDOLWTPU-QJUCDKCUSA-N
• XLogP: 7.99
• TPSA: 164.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 58499001) is methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

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

The canonical SMILES for methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-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)C6CCOCC6)[nH]5)ccc4c3)cc2)C1)C1CCOCC1.

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

The InChIKey is RZXRHBDDOLWTPU-QJUCDKCUSA-N. The full InChI is InChI=1S/C52H62N6O8/c1-31-21-45(57(29-31)50(60)42(26-47(59)63-3)35-13-17-65-18-14-35)43-25-41(27-53-43)34-7-5-33(6-8-34)37-9-10-39-24-40(12-11-38(39)23-37)44-28-54-49(55-44)46-22-32(2)30-58(46)51(61)48(56-52(62)64-4)36-15-19-66-20-16-36/h5-12,23-24,27-28,31-32,35-36,42,45-46,48H,13-22,25-26,29-30H2,1-4H3,(H,54,55)(H,56,62)/t31-,32-,42-,45-,46-,48-/m0/s1.

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

methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 899.10 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S,4S)-2-[4-[4-[6-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 58499001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).