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

C44H47N9O4 — CID 170304902

About 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 170304902) has the molecular formula C44H47N9O4 and a molecular weight of 765.92 g/mol. Its IUPAC name is 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide
• PubChem CID: 170304902
• Molecular Formula: C44H47N9O4
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.38
• IUPAC Name: 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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)NC(Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(-c3ccccc3)cc2)no1
• InChI: InChI=1S/C44H47N9O4/c1-27-21-33(54)22-28(2)35(27)25-38(49-41(55)36(45)12-8-19-53-20-18-47-44(53)46)42(56)50-39(24-32-26-48-37-13-7-6-11-34(32)37)43-51-40(52-57-43)23-29-14-16-31(17-15-29)30-9-4-3-5-10-30/h3-7,9-11,13-18,20-22,26,36,38-39,48,54H,8,12,19,23-25,45H2,1-2H3,(H2,46,47)(H,49,55)(H,50,56)
• InChIKey: ZWMOKAKSDXJHDO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 203.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide (CID 170304902) is 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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-[[2-(1H-indol-3-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-[[2-(1H-indol-3-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)NC(Cc1c[nH]c2ccccc12)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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide?

The InChIKey is ZWMOKAKSDXJHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O4/c1-27-21-33(54)22-28(2)35(27)25-38(49-41(55)36(45)12-8-19-53-20-18-47-44(53)46)42(56)50-39(24-32-26-48-37-13-7-6-11-34(32)37)43-51-40(52-57-43)23-29-14-16-31(17-15-29)30-9-4-3-5-10-30/h3-7,9-11,13-18,20-22,26,36,38-39,48,54H,8,12,19,23-25,45H2,1-2H3,(H2,46,47)(H,49,55)(H,50,56).

What are the key properties of 2-amino-5-(2-aminoimidazol-1-yl)-N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[2-(1H-indol-3-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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 765.92 g/mol, XLogP of 5.85, 16 rotatable bonds, 6 hydrogen bond donors, and 10 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-[[2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 170304902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).