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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid

C44H56F2N6O9S — CID 145101123

About 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid

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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 145101123) has the molecular formula C44H56F2N6O9S and a molecular weight of 883.03 g/mol. Its IUPAC name is 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 145101123
• Molecular Formula: C44H56F2N6O9S
• Molecular Weight: 883.03 g/mol
• Exact Mass: 882.38
• IUPAC Name: 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C44H56F2N6O9S/c1-44(2,3)42(36-24-31(33-25-32(45)10-11-34(33)46)27-50(36)26-30-8-5-4-6-9-30)52(18-7-16-47)41(57)29-62-28-35(43(58)59)49-38(54)15-20-60-22-23-61-21-17-48-37(53)14-19-51-39(55)12-13-40(51)56/h4-6,8-13,24-25,27,35,42H,7,14-23,26,28-29,47H2,1-3H3,(H,48,53)(H,49,54)(H,58,59)
• InChIKey: ZTYRQZVLZDMQRW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 202.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.03
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 145101123) is 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid.

What is the SMILES notation for 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?

The canonical SMILES for 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?

The InChIKey is ZTYRQZVLZDMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N6O9S/c1-44(2,3)42(36-24-31(33-25-32(45)10-11-34(33)46)27-50(36)26-30-8-5-4-6-9-30)52(18-7-16-47)41(57)29-62-28-35(43(58)59)49-38(54)15-20-60-22-23-61-21-17-48-37(53)14-19-51-39(55)12-13-40(51)56/h4-6,8-13,24-25,27,35,42H,7,14-23,26,28-29,47H2,1-3H3,(H,48,53)(H,49,54)(H,58,59).

What are the key properties of 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?

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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 883.03 g/mol, XLogP of 3.90, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 145101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).