(2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid

C53H52F4N6O11 — CID 159989838

About (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid

(2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid (PubChem CID 159989838) has the molecular formula C53H52F4N6O11 and a molecular weight of 1025.02 g/mol. Its IUPAC name is (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid
• PubChem CID: 159989838
• Molecular Formula: C53H52F4N6O11
• Molecular Weight: 1025.02 g/mol
• Exact Mass: 1024.36
• IUPAC Name: (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid
• SMILES: Cc1c(-c2ccc(CC(CC(=O)c3c(F)cc(CN(Cc4cc(F)c(C(=O)CC(Cc5ccc(-c6c(C)n(C)c(=O)n(C)c6=O)cc5)C(=O)O)c(F)c4)C(=O)CCN)cc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C53H52F4N6O11/c1-27-44(48(67)61(5)52(73)59(27)3)33-11-7-29(8-12-33)17-35(50(69)70)23-41(64)46-37(54)19-31(20-38(46)55)25-63(43(66)15-16-58)26-32-21-39(56)47(40(57)22-32)42(65)24-36(51(71)72)18-30-9-13-34(14-10-30)45-28(2)60(4)53(74)62(6)49(45)68/h7-14,19-22,35-36H,15-18,23-26,58H2,1-6H3,(H,69,70)(H,71,72)
• InChIKey: OGURWWSFFWFQLB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 243.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid?

The IUPAC name of (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid (CID 159989838) is (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid.

What is the SMILES notation for (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid?

The canonical SMILES for (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid is Cc1c(-c2ccc(CC(CC(=O)c3c(F)cc(CN(Cc4cc(F)c(C(=O)CC(Cc5ccc(-c6c(C)n(C)c(=O)n(C)c6=O)cc5)C(=O)O)c(F)c4)C(=O)CCN)cc3F)C(=O)O)cc2)c(=O)n(C)c(=O)n1C.

What is the InChIKey of (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid?

The InChIKey is OGURWWSFFWFQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F4N6O11/c1-27-44(48(67)61(5)52(73)59(27)3)33-11-7-29(8-12-33)17-35(50(69)70)23-41(64)46-37(54)19-31(20-38(46)55)25-63(43(66)15-16-58)26-32-21-39(56)47(40(57)22-32)42(65)24-36(51(71)72)18-30-9-13-34(14-10-30)45-28(2)60(4)53(74)62(6)49(45)68/h7-14,19-22,35-36H,15-18,23-26,58H2,1-6H3,(H,69,70)(H,71,72).

What are the key properties of (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid?

(2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid has a molecular weight of 1025.02 g/mol, XLogP of 4.90, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-[[3-aminopropanoyl-[[4-[(3R)-3-carboxy-4-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]butanoyl]-3,5-difluorophenyl]methyl]amino]methyl]-2,6-difluorophenyl]-4-oxo-2-[[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 159989838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).