methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

C43H47ClN8O5 — CID 162097589

About methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 162097589) has the molecular formula C43H47ClN8O5 and a molecular weight of 791.35 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• PubChem CID: 162097589
• Molecular Formula: C43H47ClN8O5
• Molecular Weight: 791.35 g/mol
• Exact Mass: 790.34
• IUPAC Name: methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NNc5nccnc5Cl)C4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C43H47ClN8O5/c1-24(56-2)32(21-36(53)57-3)43(55)52-18-4-5-35(52)40-48-23-34(49-40)28-12-10-26(11-13-28)25-6-8-27(9-7-25)31-20-33(47-22-31)37-29-14-15-30(19-29)38(37)42(54)51-50-41-39(44)45-16-17-46-41/h6-13,16-17,22-24,29-30,32,35,37-38H,4-5,14-15,18-21H2,1-3H3,(H,46,50)(H,48,49)(H,51,54)/t24-,29?,30?,32+,35+,37+,38-/m1/s1
• InChIKey: ZQXIHYBZPOCXGN-YBRNZYHHSA-N
• XLogP: 7.06
• TPSA: 163.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.35
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The IUPAC name of methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 162097589) is methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

What is the SMILES notation for methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The canonical SMILES for methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5C6CCC(C6)[C@H]5C(=O)NNc5nccnc5Cl)C4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

The InChIKey is ZQXIHYBZPOCXGN-YBRNZYHHSA-N. The full InChI is InChI=1S/C43H47ClN8O5/c1-24(56-2)32(21-36(53)57-3)43(55)52-18-4-5-35(52)40-48-23-34(49-40)28-12-10-26(11-13-28)25-6-8-27(9-7-25)31-20-33(47-22-31)37-29-14-15-30(19-29)38(37)42(54)51-50-41-39(44)45-16-17-46-41/h6-13,16-17,22-24,29-30,32,35,37-38H,4-5,14-15,18-21H2,1-3H3,(H,46,50)(H,48,49)(H,51,54)/t24-,29?,30?,32+,35+,37+,38-/m1/s1.

What are the key properties of methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate?

methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 791.35 g/mol, XLogP of 7.06, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-[[(3-chloropyrazin-2-yl)amino]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 162097589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).