methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

C44H44N8O6 — CID 58490366

About methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate

methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (PubChem CID 58490366) has the molecular formula C44H44N8O6 and a molecular weight of 780.89 g/mol. Its IUPAC name is methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• PubChem CID: 58490366
• Molecular Formula: C44H44N8O6
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.34
• IUPAC Name: methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
• SMILES: COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(C4=CN=C([C@H](C)NC(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cn3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H44N8O6/c1-27(49-42(54)40(51-44(56)58-3)31-13-8-5-9-14-31)34-21-32(23-45-34)36-25-46-35(24-47-36)29-16-18-30(19-17-29)37-26-48-41(50-37)38-15-10-20-52(38)43(55)33(22-39(53)57-2)28-11-6-4-7-12-28/h4-9,11-14,16-19,23-27,33,38,40H,10,15,20-22H2,1-3H3,(H,48,50)(H,49,54)(H,51,56)/t27-,33+,38-,40+/m0/s1
• InChIKey: PTNQPYLWKSPHTO-DYBYTSFZSA-N
• XLogP: 6.33
• TPSA: 180.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The IUPAC name of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate (CID 58490366) is methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate.

What is the SMILES notation for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The canonical SMILES for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is COC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(C4=CN=C([C@H](C)NC(=O)[C@H](NC(=O)OC)c5ccccc5)C4)cn3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

The InChIKey is PTNQPYLWKSPHTO-DYBYTSFZSA-N. The full InChI is InChI=1S/C44H44N8O6/c1-27(49-42(54)40(51-44(56)58-3)31-13-8-5-9-14-31)34-21-32(23-45-34)36-25-46-35(24-47-36)29-16-18-30(19-17-29)37-26-48-41(50-37)38-15-10-20-52(38)43(55)33(22-39(53)57-2)28-11-6-4-7-12-28/h4-9,11-14,16-19,23-27,33,38,40H,10,15,20-22H2,1-3H3,(H,48,50)(H,49,54)(H,51,56)/t27-,33+,38-,40+/m0/s1.

What are the key properties of methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate?

methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate has a molecular weight of 780.89 g/mol, XLogP of 6.33, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[(2S)-2-[5-[4-[5-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]amino]ethyl]-3H-pyrrol-4-yl]pyrazin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 58490366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).