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

C40H46N10O4 — CID 138688804

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

2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide (PubChem CID 138688804) has the molecular formula C40H46N10O4 and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide
• PubChem CID: 138688804
• Molecular Formula: C40H46N10O4
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.37
• IUPAC Name: 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide
• SMILES: COc1cc(C)c(CC(NC(=O)C(N)CCCn2ccnc2N)C(=O)NC(Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)c(C)c1
• InChI: InChI=1S/C40H46N10O4/c1-25-18-31(53-3)19-26(2)32(25)22-34(46-37(51)33(41)10-7-16-50-17-15-44-40(50)42)38(52)47-35(21-30-23-43-24-45-30)39-48-36(49-54-39)20-27-11-13-29(14-12-27)28-8-5-4-6-9-28/h4-6,8-9,11-15,17-19,23-24,33-35H,7,10,16,20-22,41H2,1-3H3,(H2,42,44)(H,43,45)(H,46,51)(H,47,52)
• InChIKey: PAROJYUOHZNVRA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 204.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide (CID 138688804) is 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide.

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

The canonical SMILES for 2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide is COc1cc(C)c(CC(NC(=O)C(N)CCCn2ccnc2N)C(=O)NC(Cc2cnc[nH]2)c2nc(Cc3ccc(-c4ccccc4)cc3)no2)c(C)c1.

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

The InChIKey is PAROJYUOHZNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O4/c1-25-18-31(53-3)19-26(2)32(25)22-34(46-37(51)33(41)10-7-16-50-17-15-44-40(50)42)38(52)47-35(21-30-23-43-24-45-30)39-48-36(49-54-39)20-27-11-13-29(14-12-27)28-8-5-4-6-9-28/h4-6,8-9,11-15,17-19,23-24,33-35H,7,10,16,20-22,41H2,1-3H3,(H2,42,44)(H,43,45)(H,46,51)(H,47,52).

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

2-amino-5-(2-aminoimidazol-1-yl)-N-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide has a molecular weight of 730.87 g/mol, XLogP of 4.39, 17 rotatable bonds, 5 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-[1-[[2-(1H-imidazol-5-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-(4-methoxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 138688804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).