4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

C47H66F2N6O12S — CID 146579736

About 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 146579736) has the molecular formula C47H66F2N6O12S and a molecular weight of 977.14 g/mol. Its IUPAC name is 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 146579736
• Molecular Formula: C47H66F2N6O12S
• Molecular Weight: 977.14 g/mol
• Exact Mass: 976.44
• IUPAC Name: 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C47H66F2N6O12S/c1-47(2,3)45(39-26-34(36-27-35(48)10-11-37(36)49)30-54(39)29-33-8-5-4-6-9-33)55(17-7-15-50)43(59)32-68-31-38(46(62)63)53-41(57)14-18-64-20-22-66-24-25-67-23-21-65-19-16-51-42(58)28-52-40(56)12-13-44(60)61/h4-6,8-11,26-27,30,38,45H,7,12-25,28-29,31-32,50H2,1-3H3,(H,51,58)(H,52,56)(H,53,57)(H,60,61)(H,62,63)/t38-,45-/m0/s1
• InChIKey: RIMZVJSLYUFILX-AINMFIOTSA-N
• XLogP: 3.60
• TPSA: 250.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.14
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 146579736) is 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is RIMZVJSLYUFILX-AINMFIOTSA-N. The full InChI is InChI=1S/C47H66F2N6O12S/c1-47(2,3)45(39-26-34(36-27-35(48)10-11-37(36)49)30-54(39)29-33-8-5-4-6-9-33)55(17-7-15-50)43(59)32-68-31-38(46(62)63)53-41(57)14-18-64-20-22-66-24-25-67-23-21-65-19-16-51-42(58)28-52-40(56)12-13-44(60)61/h4-6,8-11,26-27,30,38,45H,7,12-25,28-29,31-32,50H2,1-3H3,(H,51,58)(H,52,56)(H,53,57)(H,60,61)(H,62,63)/t38-,45-/m0/s1.

What are the key properties of 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid?

4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 977.14 g/mol, XLogP of 3.60, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146579736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).