5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C60H67F2N9O16S — CID 155257518

About 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 155257518) has the molecular formula C60H67F2N9O16S and a molecular weight of 1240.31 g/mol. Its IUPAC name is 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155257518
• Molecular Formula: C60H67F2N9O16S
• Molecular Weight: 1240.31 g/mol
• Exact Mass: 1239.44
• IUPAC Name: 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: Cc1c(-c2cccc(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCC(N)C(=O)NC(CSC3CC(=O)N(CCNC(=O)CCc4ccc(O)cc4)C3=O)C(=O)O)C(=O)O)C(=O)O)c2)c(=O)n(CCc2ccccc2)c(=O)n1Cc1c(F)cccc1F
• InChI: InChI=1S/C60H67F2N9O16S/c1-34-53(56(80)70(27-25-35-7-3-2-4-8-35)60(87)71(34)32-40-41(61)11-6-12-42(40)62)38-10-5-9-37(29-38)16-22-50(75)66-45(58(83)84)20-24-51(76)67-44(57(81)82)19-23-49(74)65-31-43(63)54(78)68-46(59(85)86)33-88-47-30-52(77)69(55(47)79)28-26-64-48(73)21-15-36-13-17-39(72)18-14-36/h2-14,17-18,29,43-47,72H,15-16,19-28,30-33,63H2,1H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,78)(H,81,82)(H,83,84)(H,85,86)
• InChIKey: ZRSKGVCDVBFSPO-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 385.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.31
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 155257518) is 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is Cc1c(-c2cccc(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCC(N)C(=O)NC(CSC3CC(=O)N(CCNC(=O)CCc4ccc(O)cc4)C3=O)C(=O)O)C(=O)O)C(=O)O)c2)c(=O)n(CCc2ccccc2)c(=O)n1Cc1c(F)cccc1F.

What is the InChIKey of 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZRSKGVCDVBFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67F2N9O16S/c1-34-53(56(80)70(27-25-35-7-3-2-4-8-35)60(87)71(34)32-40-41(61)11-6-12-42(40)62)38-10-5-9-37(29-38)16-22-50(75)66-45(58(83)84)20-24-51(76)67-44(57(81)82)19-23-49(74)65-31-43(63)54(78)68-46(59(85)86)33-88-47-30-52(77)69(55(47)79)28-26-64-48(73)21-15-36-13-17-39(72)18-14-36/h2-14,17-18,29,43-47,72H,15-16,19-28,30-33,63H2,1H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,78)(H,81,82)(H,83,84)(H,85,86).

What are the key properties of 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1240.31 g/mol, XLogP of 1.51, 33 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-3-[[1-carboxy-2-[1-[2-[3-(4-hydroxyphenyl)propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-3-oxopropyl]amino]-2-[[4-carboxy-4-[3-[3-[1-[(2,6-difluorophenyl)methyl]-6-methyl-2,4-dioxo-3-(2-phenylethyl)pyrimidin-5-yl]phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155257518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).