(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide

C131H149Cl2N21O26 — CID 159327646

About (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide

(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 159327646) has the molecular formula C131H149Cl2N21O26 and a molecular weight of 2504.66 g/mol. Its IUPAC name is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 159327646
• Molecular Formula: C131H149Cl2N21O26
• Molecular Weight: 2504.66 g/mol
• Exact Mass: 2502.04
• IUPAC Name: (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
• InChI: InChI=1S/C31H29Cl2N5O6.C30H34N4O6.C24H30N4O5.C23H28N4O5.C23H28N4O4/c32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-20(36)15-23(19-35)33-29(37)27-16-26(40-25-9-4-3-5-10-25)18-34(27)30(38)28-31-17-22(32-28)8-6-7-21-11-13-24(39-2)14-12-21;1-16(30)13-19(15-29)27-23(31)21-7-4-12-28(21)24(32)22-25-14-18(26-22)6-3-5-17-8-10-20(33-2)11-9-17;1-15(29)12-18(14-28)26-22(31)20-6-3-11-27(20)23(32)21-24-13-17(25-21)5-2-4-16-7-9-19(30)10-8-16;1-16(29)13-19(15-28)26-22(30)20-11-6-12-27(20)23(31)21-24-14-18(25-21)10-5-9-17-7-3-2-4-8-17/h1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);3-5,9-14,17,19,23,26-27H,6-8,15-16,18H2,1-2H3,(H,31,32)(H,33,37);8-11,14-15,19,21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,31);7-10,13-14,18,20,30H,2-6,11-12H2,1H3,(H,24,25)(H,26,31);2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3,(H,24,25)(H,26,30)/t22-,23-;23-,26+,27-;19-,21-;18-,20-;19-,20-/m00000/s1
• InChIKey: LEOJPPUDVYHUQC-RSZIFHFISA-N
• XLogP: 13.18
• TPSA: 655.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 56
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2504.66
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide (CID 159327646) is (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H](C=O)CC(C)=O)[nH]2)cc1.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.

What is the InChIKey of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is LEOJPPUDVYHUQC-RSZIFHFISA-N. The full InChI is InChI=1S/C31H29Cl2N5O6.C30H34N4O6.C24H30N4O5.C23H28N4O5.C23H28N4O4/c32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-20(36)15-23(19-35)33-29(37)27-16-26(40-25-9-4-3-5-10-25)18-34(27)30(38)28-31-17-22(32-28)8-6-7-21-11-13-24(39-2)14-12-21;1-16(30)13-19(15-29)27-23(31)21-7-4-12-28(21)24(32)22-25-14-18(26-22)6-3-5-17-8-10-20(33-2)11-9-17;1-15(29)12-18(14-28)26-22(31)20-6-3-11-27(20)23(32)21-24-13-17(25-21)5-2-4-16-7-9-19(30)10-8-16;1-16(29)13-19(15-28)26-22(30)20-11-6-12-27(20)23(31)21-24-14-18(25-21)10-5-9-17-7-3-2-4-8-17/h1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);3-5,9-14,17,19,23,26-27H,6-8,15-16,18H2,1-2H3,(H,31,32)(H,33,37);8-11,14-15,19,21H,3-7,12-13H2,1-2H3,(H,25,26)(H,27,31);7-10,13-14,18,20,30H,2-6,11-12H2,1H3,(H,24,25)(H,26,31);2-4,7-8,14-15,19-20H,5-6,9-13H2,1H3,(H,24,25)(H,26,30)/t22-,23-;23-,26+,27-;19-,21-;18-,20-;19-,20-/m00000/s1.

What are the key properties of (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide?

(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 2504.66 g/mol, XLogP of 13.18, 56 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159327646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).