3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid

C51H69F2N7O12S — CID 145101177

About 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid

3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid (PubChem CID 145101177) has the molecular formula C51H69F2N7O12S and a molecular weight of 1042.21 g/mol. Its IUPAC name is 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid
• PubChem CID: 145101177
• Molecular Formula: C51H69F2N7O12S
• Molecular Weight: 1042.21 g/mol
• Exact Mass: 1041.47
• IUPAC Name: 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C51H69F2N7O12S/c1-51(2,3)49(42-30-37(39-31-38(52)10-11-40(39)53)33-58(42)32-36-8-5-4-6-9-36)60(20-7-17-54)47(65)35-73-34-41(50(68)56-18-14-48(66)67)57-44(62)16-22-69-24-26-71-28-29-72-27-25-70-23-19-55-43(61)15-21-59-45(63)12-13-46(59)64/h4-6,8-13,30-31,33,41,49H,7,14-29,32,34-35,54H2,1-3H3,(H,55,61)(H,56,68)(H,57,62)(H,66,67)
• InChIKey: OZFBIMYOVYMLJX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 250.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.21
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid (CID 145101177) is 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid?

The InChIKey is OZFBIMYOVYMLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69F2N7O12S/c1-51(2,3)49(42-30-37(39-31-38(52)10-11-40(39)53)33-58(42)32-36-8-5-4-6-9-36)60(20-7-17-54)47(65)35-73-34-41(50(68)56-18-14-48(66)67)57-44(62)16-22-69-24-26-71-28-29-72-27-25-70-23-19-55-43(61)15-21-59-45(63)12-13-46(59)64/h4-6,8-13,30-31,33,41,49H,7,14-29,32,34-35,54H2,1-3H3,(H,55,61)(H,56,68)(H,57,62)(H,66,67).

What are the key properties of 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid?

3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 1042.21 g/mol, XLogP of 3.44, 35 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 145101177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).