benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C156H154N14O19 — CID 159641572

About benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 159641572) has the molecular formula C156H154N14O19 and a molecular weight of 2529.03 g/mol. Its IUPAC name is benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 159641572
• Molecular Formula: C156H154N14O19
• Molecular Weight: 2529.03 g/mol
• Exact Mass: 2527.15
• IUPAC Name: benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1CCc1ccc(C#Cc2ccc(NC(=O)C3CCN(C(=O)OCc4ccccc4)C3)cc2)cc1.O=C(Nc1ccc(C#Cc2ccc(CCC3CCN(C(=O)OCc4ccccc4)C3)cc2)cc1)C1CCN(C(=O)OCc2ccccc2)C1.O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H41N3O5.C40H38N4O6.C40H38N4O4.C35H37N3O4/c45-39(37-24-26-44(28-37)41(47)49-30-36-9-5-2-6-10-36)42-38-21-19-33(20-22-38)16-15-31-11-13-32(14-12-31)17-18-34-23-25-43(27-34)40(46)48-29-35-7-3-1-4-8-35;45-37(35-13-7-25-43(35)39(47)49-27-31-9-3-1-4-10-31)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-38(46)36-14-8-26-44(36)40(48)50-28-32-11-5-2-6-12-32;45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32;1-26(39)38-22-5-8-33(38)20-17-28-12-9-27(10-13-28)11-14-29-15-18-32(19-16-29)36-34(40)31-21-23-37(24-31)35(41)42-25-30-6-3-2-4-7-30/h1-14,19-22,34,37H,17-18,23-30H2,(H,42,45);1-6,9-12,17-24,35-36H,7-8,13-14,25-28H2,(H,41,45)(H,42,46);1-6,9-12,17-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48);2-4,6-7,9-10,12-13,15-16,18-19,31,33H,5,8,17,20-25H2,1H3,(H,36,40)/t;2*35-,36-;31?,33-/m.000/s1
• InChIKey: MQKOHFRHLAEDMR-UYSANDPOSA-N
• XLogP: 24.90
• TPSA: 383.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2529.03
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 159641572) is benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1CCc1ccc(C#Cc2ccc(NC(=O)C3CCN(C(=O)OCc4ccccc4)C3)cc2)cc1.O=C(Nc1ccc(C#Cc2ccc(CCC3CCN(C(=O)OCc4ccccc4)C3)cc2)cc1)C1CCN(C(=O)OCc2ccccc2)C1.O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is MQKOHFRHLAEDMR-UYSANDPOSA-N. The full InChI is InChI=1S/C41H41N3O5.C40H38N4O6.C40H38N4O4.C35H37N3O4/c45-39(37-24-26-44(28-37)41(47)49-30-36-9-5-2-6-10-36)42-38-21-19-33(20-22-38)16-15-31-11-13-32(14-12-31)17-18-34-23-25-43(27-34)40(46)48-29-35-7-3-1-4-8-35;45-37(35-13-7-25-43(35)39(47)49-27-31-9-3-1-4-10-31)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-38(46)36-14-8-26-44(36)40(48)50-28-32-11-5-2-6-12-32;45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32;1-26(39)38-22-5-8-33(38)20-17-28-12-9-27(10-13-28)11-14-29-15-18-32(19-16-29)36-34(40)31-21-23-37(24-31)35(41)42-25-30-6-3-2-4-7-30/h1-14,19-22,34,37H,17-18,23-30H2,(H,42,45);1-6,9-12,17-24,35-36H,7-8,13-14,25-28H2,(H,41,45)(H,42,46);1-6,9-12,17-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48);2-4,6-7,9-10,12-13,15-16,18-19,31,33H,5,8,17,20-25H2,1H3,(H,36,40)/t;2*35-,36-;31?,33-/m.000/s1.

What are the key properties of benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?

benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 2529.03 g/mol, XLogP of 24.90, 32 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[4-[2-[4-[2-[(2R)-1-acetylpyrrolidin-2-yl]ethyl]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl (2S)-2-[[4-[2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;benzyl 3-[2-[4-[2-[4-[(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)amino]phenyl]ethynyl]phenyl]ethyl]pyrrolidine-1-carboxylate;(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159641572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).