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

C39H44N10O4 — CID 138688792

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

2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 138688792) has the molecular formula C39H44N10O4 and a molecular weight of 716.85 g/mol. Its IUPAC name is 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide
• PubChem CID: 138688792
• Molecular Formula: C39H44N10O4
• Molecular Weight: 716.85 g/mol
• Exact Mass: 716.35
• IUPAC Name: 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccc(-c3ccccc3)cc2)no1
• InChI: InChI=1S/C39H44N10O4/c1-24-17-30(50)18-25(2)31(24)21-33(45-36(51)32(40)9-6-15-49-16-14-43-39(49)41)37(52)46-34(20-29-22-42-23-44-29)38-47-35(48-53-38)19-26-10-12-28(13-11-26)27-7-4-3-5-8-27/h3-5,7-8,10-14,16-18,22-23,32-34,50H,6,9,15,19-21,40H2,1-2H3,(H2,41,43)(H,42,44)(H,45,51)(H,46,52)/t32?,33?,34-/m0/s1
• InChIKey: NTSILJHUEDGJBN-PZIMRNDGSA-N
• XLogP: 4.09
• TPSA: 215.89 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	4.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide (CID 138688792) is 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide.

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

The canonical SMILES for 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide is Cc1cc(O)cc(C)c1CC(NC(=O)C(N)CCCn1ccnc1N)C(=O)N[C@@H](Cc1cnc[nH]1)c1nc(Cc2ccc(-c3ccccc3)cc2)no1.

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

The InChIKey is NTSILJHUEDGJBN-PZIMRNDGSA-N. The full InChI is InChI=1S/C39H44N10O4/c1-24-17-30(50)18-25(2)31(24)21-33(45-36(51)32(40)9-6-15-49-16-14-43-39(49)41)37(52)46-34(20-29-22-42-23-44-29)38-47-35(48-53-38)19-26-10-12-28(13-11-26)27-7-4-3-5-8-27/h3-5,7-8,10-14,16-18,22-23,32-34,50H,6,9,15,19-21,40H2,1-2H3,(H2,41,43)(H,42,44)(H,45,51)(H,46,52)/t32?,33?,34-/m0/s1.

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

2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 716.85 g/mol, XLogP of 4.09, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 138688792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).