(3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide

C39H44N10O4 — CID 168720614

About (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide

(3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide (PubChem CID 168720614) has the molecular formula C39H44N10O4 and a molecular weight of 716.85 g/mol. Its IUPAC name is (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide.

Molecular Properties

• Compound Name: (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide
• PubChem CID: 168720614
• Molecular Formula: C39H44N10O4
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.35
• IUPAC Name: (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccc(-c3ccccc3)cc2)no1)C(N)(CCCn1ccnc1N)C(N)=O
• InChI: InChI=1S/C39H44N10O4/c1-24-17-30(50)18-25(2)31(24)21-32(39(42,37(40)52)13-6-15-49-16-14-44-38(49)41)35(51)46-33(20-29-22-43-23-45-29)36-47-34(48-53-36)19-26-9-11-28(12-10-26)27-7-4-3-5-8-27/h3-5,7-12,14,16-18,22-23,32-33,50H,6,13,15,19-21,42H2,1-2H3,(H2,40,52)(H2,41,44)(H,43,45)(H,46,51)/t32-,33+,39?/m1/s1
• InChIKey: VWEDVUFFHWRMIV-WYGBMKRVSA-N
• XLogP: 4.07
• TPSA: 229.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.85
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide?

The IUPAC name of (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide (CID 168720614) is (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide.

What is the SMILES notation for (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide?

The canonical SMILES for (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide is Cc1cc(O)cc(C)c1C[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccc(-c3ccccc3)cc2)no1)C(N)(CCCn1ccnc1N)C(N)=O.

What is the InChIKey of (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide?

The InChIKey is VWEDVUFFHWRMIV-WYGBMKRVSA-N. The full InChI is InChI=1S/C39H44N10O4/c1-24-17-30(50)18-25(2)31(24)21-32(39(42,37(40)52)13-6-15-49-16-14-44-38(49)41)35(51)46-33(20-29-22-43-23-45-29)36-47-34(48-53-36)19-26-9-11-28(12-10-26)27-7-4-3-5-8-27/h3-5,7-12,14,16-18,22-23,32-33,50H,6,13,15,19-21,42H2,1-2H3,(H2,40,52)(H2,41,44)(H,43,45)(H,46,51)/t32-,33+,39?/m1/s1.

What are the key properties of (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide?

(3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide has a molecular weight of 716.85 g/mol, XLogP of 4.07, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-amino-2-[3-(2-aminoimidazol-1-yl)propyl]-3-[(4-hydroxy-2,6-dimethylphenyl)methyl]-N'-[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]butanediamide is sourced from PubChem (CID 168720614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).