(2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid

C40H54F5N7O7 — CID 139432827

About (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid

(2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 139432827) has the molecular formula C40H54F5N7O7 and a molecular weight of 839.90 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 139432827
• Molecular Formula: C40H54F5N7O7
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.40
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H53F2N7O5.C2HF3O2/c1-25(49)45-32(12-8-9-16-41)37(52)44-18-17-43-36(51)31(42)15-19-47(34(50)24-48)35(38(2,3)4)33-20-27(29-21-28(39)13-14-30(29)40)23-46(33)22-26-10-6-5-7-11-26;3-2(4,5)1(6)7/h5-7,10-11,13-14,20-21,23,31-32,35,48H,8-9,12,15-19,22,24,41-42H2,1-4H3,(H,43,51)(H,44,52)(H,45,49);(H,6,7)/t31-,32-,35-;/m0./s1
• InChIKey: JYEKBOYRWSUCRP-ZHKUTAIFSA-N
• XLogP: 3.61
• TPSA: 222.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid (CID 139432827) is (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid?

The InChIKey is JYEKBOYRWSUCRP-ZHKUTAIFSA-N. The full InChI is InChI=1S/C38H53F2N7O5.C2HF3O2/c1-25(49)45-32(12-8-9-16-41)37(52)44-18-17-43-36(51)31(42)15-19-47(34(50)24-48)35(38(2,3)4)33-20-27(29-21-28(39)13-14-30(29)40)23-46(33)22-26-10-6-5-7-11-26;3-2(4,5)1(6)7/h5-7,10-11,13-14,20-21,23,31-32,35,48H,8-9,12,15-19,22,24,41-42H2,1-4H3,(H,43,51)(H,44,52)(H,45,49);(H,6,7)/t31-,32-,35-;/m0./s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid?

(2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 839.90 g/mol, XLogP of 3.61, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethyl]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139432827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).