2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid

C110H140F4N10O28S2 — CID 162034716

IUPAC2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
SMILESCc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3=CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.Cc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C55H71F2N5O14S.C55H69F2N5O14S/c2*1-38-51(53(67)62(36-48(59)40-9-3-2-4-10-40)55(70)61(38)35-45-46(56)13-6-14-47(45)57)41-11-5-8-39(32-41)15-16-43(63)12-7-20-71-22-24-73-26-28-75-30-31-76-29-27-74-25-23-72-21-17-44(64)33-42(54(68)69)37-77-49-34-50(65)60(19-18-58)52(49)66/h2-6,8-11,13-14,32,42,48-49H,7,12,15-31,33-37,58-59H2,1H3,(H,68,69);2-6,8-11,13-14,32,34,42,48H,7,12,15-31,33,35-37,58-59H2,1H3,(H,68,69)/t42?,48-,49?;42?,48-/m00/s1
InChIKeyYWMOJQNXJAFKCP-QMMURPIGSA-N
MW2190.50 g/mol
LogP8.65
Rot. Bonds78

About 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid

2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid (PubChem CID 162034716) has the molecular formula C110H140F4N10O28S2 and a molecular weight of 2190.50 g/mol. Its IUPAC name is 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid.

Molecular Properties

Compound Name2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
PubChem CID162034716
Molecular FormulaC110H140F4N10O28S2
Molecular Weight2190.50 g/mol
Exact Mass2188.92
IUPAC Name2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid
SMILESCc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3=CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.Cc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C55H71F2N5O14S.C55H69F2N5O14S/c2*1-38-51(53(67)62(36-48(59)40-9-3-2-4-10-40)55(70)61(38)35-45-46(56)13-6-14-47(45)57)41-11-5-8-39(32-41)15-16-43(63)12-7-20-71-22-24-73-26-28-75-30-31-76-29-27-74-25-23-72-21-17-44(64)33-42(54(68)69)37-77-49-34-50(65)60(19-18-58)52(49)66/h2-6,8-11,13-14,32,42,48-49H,7,12,15-31,33-37,58-59H2,1H3,(H,68,69);2-6,8-11,13-14,32,34,42,48H,7,12,15-31,33,35-37,58-59H2,1H3,(H,68,69)/t42?,48-,49?;42?,48-/m00/s1
InChIKeyYWMOJQNXJAFKCP-QMMURPIGSA-N
XLogP8.65
TPSA520.48 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds78
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002190.50
LogP ≤ 58.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?
The IUPAC name of 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid (CID 162034716) is 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid.
What is the SMILES notation for 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?
The canonical SMILES for 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid is Cc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3=CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.Cc1c(-c2cccc(CCC(=O)CCCOCCOCCOCCOCCOCCOCCC(=O)CC(CSC3CC(=O)N(CCN)C3=O)C(=O)O)c2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?
The InChIKey is YWMOJQNXJAFKCP-QMMURPIGSA-N. The full InChI is InChI=1S/C55H71F2N5O14S.C55H69F2N5O14S/c2*1-38-51(53(67)62(36-48(59)40-9-3-2-4-10-40)55(70)61(38)35-45-46(56)13-6-14-47(45)57)41-11-5-8-39(32-41)15-16-43(63)12-7-20-71-22-24-73-26-28-75-30-31-76-29-27-74-25-23-72-21-17-44(64)33-42(54(68)69)37-77-49-34-50(65)60(19-18-58)52(49)66/h2-6,8-11,13-14,32,42,48-49H,7,12,15-31,33-37,58-59H2,1H3,(H,68,69);2-6,8-11,13-14,32,34,42,48H,7,12,15-31,33,35-37,58-59H2,1H3,(H,68,69)/t42?,48-,49?;42?,48-/m00/s1.
What are the key properties of 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid?
2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid has a molecular weight of 2190.50 g/mol, XLogP of 8.65, 78 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2-[[1-(2-aminoethyl)-2,5-dioxopyrrol-3-yl]sulfanylmethyl]-6-[2-[2-[2-[2-[2-[6-[3-[1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]phenyl]-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid is sourced from PubChem (CID 162034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).