(3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C115H111Cl4N17O17 — CID 167698026

About (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 167698026) has the molecular formula C115H111Cl4N17O17 and a molecular weight of 2145.07 g/mol. Its IUPAC name is (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 167698026
• Molecular Formula: C115H111Cl4N17O17
• Molecular Weight: 2145.07 g/mol
• Exact Mass: 2141.71
• IUPAC Name: (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c(C#N)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1.COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c(Cl)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1.COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c([N+](=O)[O-])c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C39H37ClN6O5.C38H37Cl2N5O5.C38H37ClN6O7/c1-21-24(5-3-6-25(21)32-17-42-33(38(44-32)50-2)20-45-13-12-23(47)19-45)27-7-4-8-28(35(27)40)37-43-31-15-29-26(30(16-41)36(31)51-37)9-10-34(29)46-14-11-22(18-46)39(48)49;1-20-23(5-3-6-24(20)30-16-41-31(37(43-30)49-2)19-44-13-12-22(46)18-44)25-7-4-8-27(33(25)39)36-42-29-15-28-26(34(40)35(29)50-36)9-10-32(28)45-14-11-21(17-45)38(47)48;1-20-23(5-3-6-24(20)30-16-40-31(37(42-30)51-2)19-43-13-12-22(46)18-43)25-7-4-8-27(33(25)39)36-41-29-15-28-26(34(45(49)50)35(29)52-36)9-10-32(28)44-14-11-21(17-44)38(47)48/h3-8,15,17,22-23,34,47H,9-14,18-20H2,1-2H3,(H,48,49);3-8,15-16,21-22,32,46H,9-14,17-19H2,1-2H3,(H,47,48);3-8,15-16,21-22,32,46H,9-14,17-19H2,1-2H3,(H,47,48)/t22-,23-,34-;2*21-,22-,32-/m111/s1
• InChIKey: XYNRAEAZNJKNIO-IJPDIWAUSA-N
• XLogP: 20.08
• TPSA: 442.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.07
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 167698026) is (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c(C#N)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1.COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c(Cl)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1.COc1nc(-c2cccc(-c3cccc(-c4nc5cc6c(c([N+](=O)[O-])c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3Cl)c2C)cnc1CN1CC[C@@H](O)C1.

What is the InChIKey of (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is XYNRAEAZNJKNIO-IJPDIWAUSA-N. The full InChI is InChI=1S/C39H37ClN6O5.C38H37Cl2N5O5.C38H37ClN6O7/c1-21-24(5-3-6-25(21)32-17-42-33(38(44-32)50-2)20-45-13-12-23(47)19-45)27-7-4-8-28(35(27)40)37-43-31-15-29-26(30(16-41)36(31)51-37)9-10-34(29)46-14-11-22(18-46)39(48)49;1-20-23(5-3-6-24(20)30-16-41-31(37(43-30)49-2)19-44-13-12-22(46)18-44)25-7-4-8-27(33(25)39)36-42-29-15-28-26(34(40)35(29)50-36)9-10-32(28)45-14-11-21(17-45)38(47)48;1-20-23(5-3-6-24(20)30-16-40-31(37(42-30)51-2)19-43-13-12-22(46)18-43)25-7-4-8-27(33(25)39)36-41-29-15-28-26(34(45(49)50)35(29)52-36)9-10-32(28)44-14-11-21(17-44)38(47)48/h3-8,15,17,22-23,34,47H,9-14,18-20H2,1-2H3,(H,48,49);3-8,15-16,21-22,32,46H,9-14,17-19H2,1-2H3,(H,47,48);3-8,15-16,21-22,32,46H,9-14,17-19H2,1-2H3,(H,47,48)/t22-,23-,34-;2*21-,22-,32-/m111/s1.

What are the key properties of (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 2145.07 g/mol, XLogP of 20.08, 25 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167698026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).