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

C43H52FN9O6 — CID 138688795

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

[1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid (PubChem CID 138688795) has the molecular formula C43H52FN9O6 and a molecular weight of 809.94 g/mol. Its IUPAC name is [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 138688795
• Molecular Formula: C43H52FN9O6
• Molecular Weight: 809.94 g/mol
• Exact Mass: 809.40
• IUPAC Name: [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-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]c2ccc(F)cc12)c1nc(CC23CC4CC(CC(C4)C2)C3)no1
• InChI: InChI=1S/C43H52FN9O6/c1-23-10-30(54)11-24(2)31(23)17-35(48-38(55)34(50-42(57)58)4-3-8-53-9-7-46-41(53)45)39(56)49-36(15-28-22-47-33-6-5-29(44)16-32(28)33)40-51-37(52-59-40)21-43-18-25-12-26(19-43)14-27(13-25)20-43/h5-7,9-11,16,22,25-27,34-36,47,50,54H,3-4,8,12-15,17-21H2,1-2H3,(H2,45,46)(H,48,55)(H,49,56)(H,57,58)/t25?,26?,27?,34?,35?,36-,43?/m0/s1
• InChIKey: MPQMZYDKBFIZEZ-WNNSZBAGSA-N
• XLogP: 5.79
• TPSA: 226.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.94
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid (CID 138688795) is [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid.

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

The canonical SMILES for [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-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]c2ccc(F)cc12)c1nc(CC23CC4CC(CC(C4)C2)C3)no1.

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

The InChIKey is MPQMZYDKBFIZEZ-WNNSZBAGSA-N. The full InChI is InChI=1S/C43H52FN9O6/c1-23-10-30(54)11-24(2)31(23)17-35(48-38(55)34(50-42(57)58)4-3-8-53-9-7-46-41(53)45)39(56)49-36(15-28-22-47-33-6-5-29(44)16-32(28)33)40-51-37(52-59-40)21-43-18-25-12-26(19-43)14-27(13-25)20-43/h5-7,9-11,16,22,25-27,34-36,47,50,54H,3-4,8,12-15,17-21H2,1-2H3,(H2,45,46)(H,48,55)(H,49,56)(H,57,58)/t25?,26?,27?,34?,35?,36-,43?/m0/s1.

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

[1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 809.94 g/mol, XLogP of 5.79, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[(1S)-1-[3-(1-adamantylmethyl)-1,2,4-oxadiazol-5-yl]-2-(5-fluoro-1H-indol-3-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-5-(2-aminoimidazol-1-yl)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 138688795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).