(2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid

C50H74F2N8O12 — CID 145216322

About (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid

(2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid (PubChem CID 145216322) has the molecular formula C50H74F2N8O12 and a molecular weight of 1017.18 g/mol. Its IUPAC name is (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
• PubChem CID: 145216322
• Molecular Formula: C50H74F2N8O12
• Molecular Weight: 1017.18 g/mol
• Exact Mass: 1016.54
• IUPAC Name: (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid
• SMILES: CC(=O)NC(CCCCN)C(=O)NCCOCCOCCOCCOCCC(=O)NC[C@@H](NC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C50H74F2N8O12/c1-34(62)57-41(12-8-9-17-53)48(66)55-18-21-70-23-25-72-27-26-71-24-22-69-20-16-44(63)56-30-42(49(67)68)58-47(65)40(54)15-19-60(45(64)33-61)46(50(2,3)4)43-28-36(38-29-37(51)13-14-39(38)52)32-59(43)31-35-10-6-5-7-11-35/h5-7,10-11,13-14,28-29,32,40-42,46,61H,8-9,12,15-27,30-31,33,53-54H2,1-4H3,(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,67,68)/t40?,41?,42-,46?/m1/s1
• InChIKey: VEEJAGRJUJQEDG-ICNJATRMSA-N
• XLogP: 2.00
• TPSA: 288.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.18
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid (CID 145216322) is (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid is CC(=O)NC(CCCCN)C(=O)NCCOCCOCCOCCOCCC(=O)NC[C@@H](NC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

The InChIKey is VEEJAGRJUJQEDG-ICNJATRMSA-N. The full InChI is InChI=1S/C50H74F2N8O12/c1-34(62)57-41(12-8-9-17-53)48(66)55-18-21-70-23-25-72-27-26-71-24-22-69-20-16-44(63)56-30-42(49(67)68)58-47(65)40(54)15-19-60(45(64)33-61)46(50(2,3)4)43-28-36(38-29-37(51)13-14-39(38)52)32-59(43)31-35-10-6-5-7-11-35/h5-7,10-11,13-14,28-29,32,40-42,46,61H,8-9,12,15-27,30-31,33,53-54H2,1-4H3,(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,67,68)/t40?,41?,42-,46?/m1/s1.

What are the key properties of (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid?

(2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid has a molecular weight of 1017.18 g/mol, XLogP of 2.00, 35 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[2-[2-[2-[2-[(2-acetamido-6-aminohexanoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 145216322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).