2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide

C53H82FN9O11S — CID 145216348

About 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide

2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide (PubChem CID 145216348) has the molecular formula C53H82FN9O11S and a molecular weight of 1072.36 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
• PubChem CID: 145216348
• Molecular Formula: C53H82FN9O11S
• Molecular Weight: 1072.36 g/mol
• Exact Mass: 1071.58
• IUPAC Name: 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide
• SMILES: Cc1ccc(F)c(-c2cn(Cc3ccccc3)c(C(N(CCC(N)C(=O)NCCNC(=O)CN(C)C(=O)C(CC=O)SCCOCCOCCOCCOCCC(=O)NCCCCCN)C(=O)CO)C(C)(C)C)n2)c1
• InChI: InChI=1S/C53H82FN9O11S/c1-39-14-15-42(54)41(34-39)44-36-62(35-40-12-8-6-9-13-40)50(60-44)49(53(2,3)4)63(48(68)38-65)23-16-43(56)51(69)59-22-21-58-47(67)37-61(5)52(70)45(17-24-64)75-33-32-74-31-30-73-29-28-72-27-26-71-25-18-46(66)57-20-11-7-10-19-55/h6,8-9,12-15,24,34,36,43,45,49,65H,7,10-11,16-23,25-33,35,37-38,55-56H2,1-5H3,(H,57,66)(H,58,67)(H,59,69)
• InChIKey: CYSYQLGOHXNYTK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 272.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.36
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The IUPAC name of 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide (CID 145216348) is 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide.

What is the SMILES notation for 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The canonical SMILES for 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide is Cc1ccc(F)c(-c2cn(Cc3ccccc3)c(C(N(CCC(N)C(=O)NCCNC(=O)CN(C)C(=O)C(CC=O)SCCOCCOCCOCCOCCC(=O)NCCCCCN)C(=O)CO)C(C)(C)C)n2)c1.

What is the InChIKey of 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

The InChIKey is CYSYQLGOHXNYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82FN9O11S/c1-39-14-15-42(54)41(34-39)44-36-62(35-40-12-8-6-9-13-40)50(60-44)49(53(2,3)4)63(48(68)38-65)23-16-43(56)51(69)59-22-21-58-47(67)37-61(5)52(70)45(17-24-64)75-33-32-74-31-30-73-29-28-72-27-26-71-25-18-46(66)57-20-11-7-10-19-55/h6,8-9,12-15,24,34,36,43,45,49,65H,7,10-11,16-23,25-33,35,37-38,55-56H2,1-5H3,(H,57,66)(H,58,67)(H,59,69).

What are the key properties of 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide?

2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide has a molecular weight of 1072.36 g/mol, XLogP of 2.75, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[2-[[2-[2-[2-[2-[2-[3-(5-aminopentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-4-oxobutanoyl]-methylamino]acetyl]amino]ethyl]-4-[[1-[1-benzyl-4-(2-fluoro-5-methylphenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanamide is sourced from PubChem (CID 145216348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).