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

C45H47N9O6 — CID 138688983

About [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid

[5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 138688983) has the molecular formula C45H47N9O6 and a molecular weight of 809.93 g/mol. Its IUPAC name is [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138688983
• Molecular Formula: C45H47N9O6
• Molecular Weight: 809.93 g/mol
• Exact Mass: 809.36
• IUPAC Name: [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
• SMILES: Cc1cc(O)cc(C)c1CC(NC(=O)C(CCCn1ccnc1N)NC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(-c3ccccc3)cc2)no1
• InChI: InChI=1S/C45H47N9O6/c1-27-21-33(55)22-28(2)35(27)25-38(49-41(56)37(51-45(58)59)13-8-19-54-20-18-47-44(54)46)42(57)50-39(24-32-26-48-36-12-7-6-11-34(32)36)43-52-40(53-60-43)23-29-14-16-31(17-15-29)30-9-4-3-5-10-30/h3-7,9-12,14-18,20-22,26,37-39,48,51,55H,8,13,19,23-25H2,1-2H3,(H2,46,47)(H,49,56)(H,50,57)(H,58,59)/t37?,38?,39-/m0/s1
• InChIKey: NKSZCJITFXBBMR-BUWWEWLSSA-N
• XLogP: 6.15
• TPSA: 226.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (CID 138688983) is [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid.

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

The canonical SMILES for [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid is Cc1cc(O)cc(C)c1CC(NC(=O)C(CCCn1ccnc1N)NC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccc(-c3ccccc3)cc2)no1.

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

The InChIKey is NKSZCJITFXBBMR-BUWWEWLSSA-N. The full InChI is InChI=1S/C45H47N9O6/c1-27-21-33(55)22-28(2)35(27)25-38(49-41(56)37(51-45(58)59)13-8-19-54-20-18-47-44(54)46)42(57)50-39(24-32-26-48-36-12-7-6-11-34(32)36)43-52-40(53-60-43)23-29-14-16-31(17-15-29)30-9-4-3-5-10-30/h3-7,9-12,14-18,20-22,26,37-39,48,51,55H,8,13,19,23-25H2,1-2H3,(H2,46,47)(H,49,56)(H,50,57)(H,58,59)/t37?,38?,39-/m0/s1.

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

[5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 809.93 g/mol, XLogP of 6.15, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-aminoimidazol-1-yl)-1-[[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(1S)-2-(1H-indol-3-yl)-1-[3-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138688983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).