3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid

C52H69F2N5O12S — CID 157335192

About 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid

3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid (PubChem CID 157335192) has the molecular formula C52H69F2N5O12S and a molecular weight of 1026.21 g/mol. Its IUPAC name is 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid
• PubChem CID: 157335192
• Molecular Formula: C52H69F2N5O12S
• Molecular Weight: 1026.21 g/mol
• Exact Mass: 1025.46
• IUPAC Name: 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CN1C(=O)C=CC1=O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C52H69F2N5O12S/c1-52(2,3)50(45-30-38(43-31-40(53)12-13-44(43)54)33-57(45)32-37-9-5-4-6-10-37)58(20-8-18-55)48(64)36-72-35-39(51(67)56-19-16-49(65)66)29-41(60)17-22-69-24-26-71-28-27-70-25-23-68-21-7-11-42(61)34-59-46(62)14-15-47(59)63/h4-6,9-10,12-15,30-31,33,39,50H,7-8,11,16-29,32,34-36,55H2,1-3H3,(H,56,67)(H,65,66)/t39-,50-/m0/s1
• InChIKey: BFTHYPRUGMVODO-JNDMVHLXSA-N
• XLogP: 5.38
• TPSA: 226.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.21
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid (CID 157335192) is 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCCC(=O)CN1C(=O)C=CC1=O)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid?

The InChIKey is BFTHYPRUGMVODO-JNDMVHLXSA-N. The full InChI is InChI=1S/C52H69F2N5O12S/c1-52(2,3)50(45-30-38(43-31-40(53)12-13-44(43)54)33-57(45)32-37-9-5-4-6-10-37)58(20-8-18-55)48(64)36-72-35-39(51(67)56-19-16-49(65)66)29-41(60)17-22-69-24-26-71-28-27-70-25-23-68-21-7-11-42(61)34-59-46(62)14-15-47(59)63/h4-6,9-10,12-15,30-31,33,39,50H,7-8,11,16-29,32,34-36,55H2,1-3H3,(H,56,67)(H,65,66)/t39-,50-/m0/s1.

What are the key properties of 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid?

3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid has a molecular weight of 1026.21 g/mol, XLogP of 5.38, 36 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[5-(2,5-dioxopyrrol-1-yl)-4-oxopentoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoyl]amino]propanoic acid is sourced from PubChem (CID 157335192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).