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

C132H155Cl2N21O26 — CID 157116809

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

(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane (PubChem CID 157116809) has the molecular formula C132H155Cl2N21O26 and a molecular weight of 2522.72 g/mol. Its IUPAC name is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane.

Molecular Properties

• Compound Name: (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane
• PubChem CID: 157116809
• Molecular Formula: C132H155Cl2N21O26
• Molecular Weight: 2522.72 g/mol
• Exact Mass: 2520.08
• IUPAC Name: (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane
• SMILES: C.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(CO)cc2)[nH]1.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.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)c1ncc(CCCc2ccc(OCO)cc2)[nH]1.O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1
• InChI: InChI=1S/C31H31Cl2N5O5.C30H34N4O7.C24H30N4O5.C23H28N4O5.C23H28N4O4.CH4/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19;1-20(37)14-23(18-35)33-29(38)27-15-26(41-25-8-3-2-4-9-25)17-34(27)30(39)28-31-16-22(32-28)7-5-6-21-10-12-24(13-11-21)40-19-36;1-16(31)12-20(15-30)27-23(32)21-6-3-11-28(21)24(33)22-25-13-19(26-22)5-2-4-17-7-9-18(14-29)10-8-17;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;/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40);2-4,8-13,16,18,23,26-27,36H,5-7,14-15,17,19H2,1H3,(H,31,32)(H,33,38);7-10,13,15,20-21,29H,2-6,11-12,14H2,1H3,(H,25,26)(H,27,32);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);1H4/t21-,24+;23-,26+,27-;20-,21-;18-,20-;19-,20-;/m10000./s1
• InChIKey: AHMROSHTAYXDKD-KPUPXEKLSA-N
• XLogP: 12.98
• TPSA: 669.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2522.72
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane (CID 157116809) is (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane.

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

The canonical SMILES for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane is C.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccc(CO)cc2)[nH]1.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.CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)c1ncc(CCCc2ccc(OCO)cc2)[nH]1.O=C(O)C[C@@H](Cc1ncc(-c2c(Cl)cccc2Cl)o1)NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1.

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

The InChIKey is AHMROSHTAYXDKD-KPUPXEKLSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5.C30H34N4O7.C24H30N4O5.C23H28N4O5.C23H28N4O4.CH4/c32-22-11-5-12-23(33)28(22)25-18-34-26(43-25)15-21(16-27(39)40)37-30(41)24-13-6-14-38(24)31(42)29-35-17-20(36-29)10-4-9-19-7-2-1-3-8-19;1-20(37)14-23(18-35)33-29(38)27-15-26(41-25-8-3-2-4-9-25)17-34(27)30(39)28-31-16-22(32-28)7-5-6-21-10-12-24(13-11-21)40-19-36;1-16(31)12-20(15-30)27-23(32)21-6-3-11-28(21)24(33)22-25-13-19(26-22)5-2-4-17-7-9-18(14-29)10-8-17;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;/h1-3,5,7-8,11-12,17-18,21,24H,4,6,9-10,13-16H2,(H,35,36)(H,37,41)(H,39,40);2-4,8-13,16,18,23,26-27,36H,5-7,14-15,17,19H2,1H3,(H,31,32)(H,33,38);7-10,13,15,20-21,29H,2-6,11-12,14H2,1H3,(H,25,26)(H,27,32);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);1H4/t21-,24+;23-,26+,27-;20-,21-;18-,20-;19-,20-;/m10000./s1.

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

(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane has a molecular weight of 2522.72 g/mol, XLogP of 12.98, 57 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)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;methane is sourced from PubChem (CID 157116809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).