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

C50H71F2N5O12S — CID 138462231

About 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 138462231) has the molecular formula C50H71F2N5O12S and a molecular weight of 1004.20 g/mol. Its IUPAC name is 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 138462231
• Molecular Formula: C50H71F2N5O12S
• Molecular Weight: 1004.20 g/mol
• Exact Mass: 1003.48
• IUPAC Name: 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCCN(C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CCC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C50H71F2N5O12S/c1-35(2)10-9-19-57(48(50(3,4)5)42-28-37(39-29-38(51)13-14-40(39)52)32-56(42)31-36-11-7-6-8-12-36)46(61)34-70-33-41(49(64)65)55-44(59)17-20-66-22-24-68-26-27-69-25-23-67-21-18-53-45(60)30-54-43(58)15-16-47(62)63/h6-8,11-14,28-29,32,35,41,48H,9-10,15-27,30-31,33-34H2,1-5H3,(H,53,60)(H,54,58)(H,55,59)(H,62,63)(H,64,65)/t41-,48-/m0/s1
• InChIKey: XSQUKDQHLNVMDQ-PIYMSIGMSA-N
• XLogP: 5.69
• TPSA: 224.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.20
LogP ≤ 5	5.69
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 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 138462231) is 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)CCCN(C(=O)CSC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CNC(=O)CCC(=O)O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

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

The InChIKey is XSQUKDQHLNVMDQ-PIYMSIGMSA-N. The full InChI is InChI=1S/C50H71F2N5O12S/c1-35(2)10-9-19-57(48(50(3,4)5)42-28-37(39-29-38(51)13-14-40(39)52)32-56(42)31-36-11-7-6-8-12-36)46(61)34-70-33-41(49(64)65)55-44(59)17-20-66-22-24-68-26-27-69-25-23-67-21-18-53-45(60)30-54-43(58)15-16-47(62)63/h6-8,11-14,28-29,32,35,41,48H,9-10,15-27,30-31,33-34H2,1-5H3,(H,53,60)(H,54,58)(H,55,59)(H,62,63)(H,64,65)/t41-,48-/m0/s1.

What are the key properties of 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)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-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1004.20 g/mol, XLogP of 5.69, 35 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-[2-[2-[2-[3-[[(1R)-2-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(4-methylpentyl)amino]-2-oxoethyl]sulfanyl-1-carboxyethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 138462231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).