2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

C34H45F3N4O7S — CID 158096101

About 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid

2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 158096101) has the molecular formula C34H45F3N4O7S and a molecular weight of 710.82 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158096101
• Molecular Formula: C34H45F3N4O7S
• Molecular Weight: 710.82 g/mol
• Exact Mass: 710.30
• IUPAC Name: 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC1=C(c2cccc(C)c2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H44N4O5S.C2HF3O2/c1-5-36(29(37)27(34-30(38)31(3,4)33)22-41-21-24-14-8-6-9-15-24)20-26-28(25-16-12-13-23(2)19-25)42(39,40)35-32(26)17-10-7-11-18-32;3-2(4,5)1(6)7/h6,8-9,12-16,19,27,35H,5,7,10-11,17-18,20-22,33H2,1-4H3,(H,34,38);(H,6,7)/t27-;/m1./s1
• InChIKey: HFUCRUJICMZIRI-HZPIKELBSA-N
• XLogP: 4.26
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.82
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 158096101) is 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is CCN(CC1=C(c2cccc(C)c2)S(=O)(=O)NC12CCCCC2)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is HFUCRUJICMZIRI-HZPIKELBSA-N. The full InChI is InChI=1S/C32H44N4O5S.C2HF3O2/c1-5-36(29(37)27(34-30(38)31(3,4)33)22-41-21-24-14-8-6-9-15-24)20-26-28(25-16-12-13-23(2)19-25)42(39,40)35-32(26)17-10-7-11-18-32;3-2(4,5)1(6)7/h6,8-9,12-16,19,27,35H,5,7,10-11,17-18,20-22,33H2,1-4H3,(H,34,38);(H,6,7)/t27-;/m1./s1.

What are the key properties of 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid?

2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 710.82 g/mol, XLogP of 4.26, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158096101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).