(2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

C121H140Cl6N10O15 — CID 164996703

About (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate

(2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 164996703) has the molecular formula C121H140Cl6N10O15 and a molecular weight of 2187.22 g/mol. Its IUPAC name is (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
• PubChem CID: 164996703
• Molecular Formula: C121H140Cl6N10O15
• Molecular Weight: 2187.22 g/mol
• Exact Mass: 2182.86
• IUPAC Name: (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)C[C@@H](NCC(=O)CCc1ccccc1)C(=O)NCc1ccc(Cl)c(Cl)c1.CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N(CC(=O)CCc1ccccc1)C(=O)[C@@H]1C[C@@H](C)CN1C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(CCc2ccccc2)N2C[C@H](C)C[C@H]2C1=O
• InChI: InChI=1S/C44H47Cl2N3O5.C29H37Cl2N3O2.C25H28N2O6.C23H28Cl2N2O2/c1-28(2)21-40(42(51)47-24-31-18-20-38(45)39(46)23-31)48(26-32(50)19-17-30-11-5-4-6-12-30)43(52)41-22-29(3)25-49(41)44(53)54-27-37-35-15-9-7-13-33(35)34-14-8-10-16-36(34)37;1-19(2)13-26(28(35)32-16-22-10-12-24(30)25(31)15-22)34-18-23(11-9-21-7-5-4-6-8-21)33-17-20(3)14-27(33)29(34)36;1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-16(2)12-22(23(29)27-14-18-9-11-20(24)21(25)13-18)26-15-19(28)10-8-17-6-4-3-5-7-17/h4-16,18,20,23,28-29,37,40-41H,17,19,21-22,24-27H2,1-3H3,(H,47,51);4-8,10,12,15,19-20,23,26-27H,9,11,13-14,16-18H2,1-3H3,(H,32,35);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);3-7,9,11,13,16,22,26H,8,10,12,14-15H2,1-2H3,(H,27,29)/t29-,40-,41+;20-,23?,26-,27+;15-,21+;22-/m1111/s1
• InChIKey: HQRQSCVOKIRXMN-AJHBNFDMSA-N
• XLogP: 23.10
• TPSA: 312.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.22
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The IUPAC name of (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate (CID 164996703) is (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The canonical SMILES for (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CC(C)C[C@@H](NCC(=O)CCc1ccccc1)C(=O)NCc1ccc(Cl)c(Cl)c1.CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N(CC(=O)CCc1ccccc1)C(=O)[C@@H]1C[C@@H](C)CN1C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CC(CCc2ccccc2)N2C[C@H](C)C[C@H]2C1=O.

What is the InChIKey of (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

The InChIKey is HQRQSCVOKIRXMN-AJHBNFDMSA-N. The full InChI is InChI=1S/C44H47Cl2N3O5.C29H37Cl2N3O2.C25H28N2O6.C23H28Cl2N2O2/c1-28(2)21-40(42(51)47-24-31-18-20-38(45)39(46)23-31)48(26-32(50)19-17-30-11-5-4-6-12-30)43(52)41-22-29(3)25-49(41)44(53)54-27-37-35-15-9-7-13-33(35)34-14-8-10-16-36(34)37;1-19(2)13-26(28(35)32-16-22-10-12-24(30)25(31)15-22)34-18-23(11-9-21-7-5-4-6-8-21)33-17-20(3)14-27(33)29(34)36;1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;1-16(2)12-22(23(29)27-14-18-9-11-20(24)21(25)13-18)26-15-19(28)10-8-17-6-4-3-5-7-17/h4-16,18,20,23,28-29,37,40-41H,17,19,21-22,24-27H2,1-3H3,(H,47,51);4-8,10,12,15,19-20,23,26-27H,9,11,13-14,16-18H2,1-3H3,(H,32,35);4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29);3-7,9,11,13,16,22,26H,8,10,12,14-15H2,1-2H3,(H,27,29)/t29-,40-,41+;20-,23?,26-,27+;15-,21+;22-/m1111/s1.

What are the key properties of (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate?

(2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 2187.22 g/mol, XLogP of 23.10, 38 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(7R,8aS)-7-methyl-1-oxo-4-(2-phenylethyl)-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide;(2R)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-2-[(2-oxo-4-phenylbutyl)amino]pentanamide;(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid;9H-fluoren-9-ylmethyl (2S,4R)-2-[[(2R)-1-[(3,4-dichlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]-(2-oxo-4-phenylbutyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164996703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).