2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C44H64F2N6O9S — CID 130469285

About 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 130469285) has the molecular formula C44H64F2N6O9S and a molecular weight of 891.09 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 130469285
• Molecular Formula: C44H64F2N6O9S
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.44
• IUPAC Name: 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: CNCCCN(C(=O)CSCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CN)C(=O)O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C44H64F2N6O9S/c1-44(2,3)42(38-25-33(35-26-34(45)11-12-36(35)46)29-51(38)28-32-9-6-5-7-10-32)52(16-8-14-48-4)41(55)31-62-30-37(43(56)57)50-39(53)13-17-58-19-21-60-23-24-61-22-20-59-18-15-49-40(54)27-47/h5-7,9-12,25-26,29,37,42,48H,8,13-24,27-28,30-31,47H2,1-4H3,(H,49,54)(H,50,53)(H,56,57)
• InChIKey: FLBQELMMPXDXFJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 195.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 130469285) is 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CNCCCN(C(=O)CSCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CN)C(=O)O)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is FLBQELMMPXDXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64F2N6O9S/c1-44(2,3)42(38-25-33(35-26-34(45)11-12-36(35)46)29-51(38)28-32-9-6-5-7-10-32)52(16-8-14-48-4)41(55)31-62-30-37(43(56)57)50-39(53)13-17-58-19-21-60-23-24-61-22-20-59-18-15-49-40(54)27-47/h5-7,9-12,25-26,29,37,42,48H,8,13-24,27-28,30-31,47H2,1-4H3,(H,49,54)(H,50,53)(H,56,57).

What are the key properties of 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 891.09 g/mol, XLogP of 3.84, 31 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-[2-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 130469285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).