(2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid

C43H59F2N5O7 — CID 161087133

About (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid

(2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid (PubChem CID 161087133) has the molecular formula C43H59F2N5O7 and a molecular weight of 795.97 g/mol. Its IUPAC name is (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid
• PubChem CID: 161087133
• Molecular Formula: C43H59F2N5O7
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.44
• IUPAC Name: (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCCC(=O)CCCCC[C@H](N)C(=O)O)C(=O)CO
• InChI: InChI=1S/C43H59F2N5O7/c1-43(2,3)40(38-24-30(34-25-31(44)19-20-35(34)45)27-49(38)26-29-12-6-4-7-13-29)50(39(54)28-51)23-21-36(46)41(55)48-22-11-17-33(53)16-10-15-32(52)14-8-5-9-18-37(47)42(56)57/h4,6-7,12-13,19-20,24-25,27,36-37,40,51H,5,8-11,14-18,21-23,26,28,46-47H2,1-3H3,(H,48,55)(H,56,57)/t36-,37-,40-/m0/s1
• InChIKey: UGRDJKLBIFHZIX-HKGQQODZSA-N
• XLogP: 5.67
• TPSA: 198.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
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-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid?

The IUPAC name of (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid (CID 161087133) is (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid.

What is the SMILES notation for (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid?

The canonical SMILES for (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCCC(=O)CCCC(=O)CCCCC[C@H](N)C(=O)O)C(=O)CO.

What is the InChIKey of (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid?

The InChIKey is UGRDJKLBIFHZIX-HKGQQODZSA-N. The full InChI is InChI=1S/C43H59F2N5O7/c1-43(2,3)40(38-24-30(34-25-31(44)19-20-35(34)45)27-49(38)26-29-12-6-4-7-13-29)50(39(54)28-51)23-21-36(46)41(55)48-22-11-17-33(53)16-10-15-32(52)14-8-5-9-18-37(47)42(56)57/h4,6-7,12-13,19-20,24-25,27,36-37,40,51H,5,8-11,14-18,21-23,26,28,46-47H2,1-3H3,(H,48,55)(H,56,57)/t36-,37-,40-/m0/s1.

What are the key properties of (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid?

(2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid has a molecular weight of 795.97 g/mol, XLogP of 5.67, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-15-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-8,12-dioxopentadecanoic acid is sourced from PubChem (CID 161087133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).