(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid

C51H66F2N8O13 — CID 175398081

About (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid

(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 175398081) has the molecular formula C51H66F2N8O13 and a molecular weight of 1037.13 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 175398081
• Molecular Formula: C51H66F2N8O13
• Molecular Weight: 1037.13 g/mol
• Exact Mass: 1036.47
• IUPAC Name: (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(C)[C@@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C51H66F2N8O13/c1-29(2)45(59-39(62)13-10-14-44(68)74-61-41(64)18-19-42(61)65)49(71)56-30(3)47(69)58-36(48(70)55-24-22-40(63)57-37(50(72)73)17-20-43(66)67)21-23-54-46(51(4,5)6)38-25-32(34-26-33(52)15-16-35(34)53)28-60(38)27-31-11-8-7-9-12-31/h7-9,11-12,15-16,25-26,28-30,36-37,45-46,54H,10,13-14,17-24,27H2,1-6H3,(H,55,70)(H,56,71)(H,57,63)(H,58,69)(H,59,62)(H,66,67)(H,72,73)/t30-,36+,37-,45-,46+/m1/s1
• InChIKey: URBPPFNVLUZRMZ-ZDUXTLINSA-N
• XLogP: 3.40
• TPSA: 300.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.13
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 175398081) is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is CC(C)[C@@H](NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is URBPPFNVLUZRMZ-ZDUXTLINSA-N. The full InChI is InChI=1S/C51H66F2N8O13/c1-29(2)45(59-39(62)13-10-14-44(68)74-61-41(64)18-19-42(61)65)49(71)56-30(3)47(69)58-36(48(70)55-24-22-40(63)57-37(50(72)73)17-20-43(66)67)21-23-54-46(51(4,5)6)38-25-32(34-26-33(52)15-16-35(34)53)28-60(38)27-31-11-8-7-9-12-31/h7-9,11-12,15-16,25-26,28-30,36-37,45-46,54H,10,13-14,17-24,27H2,1-6H3,(H,55,70)(H,56,71)(H,57,63)(H,58,69)(H,59,62)(H,66,67)(H,72,73)/t30-,36+,37-,45-,46+/m1/s1.

What are the key properties of (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1037.13 g/mol, XLogP of 3.40, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-[[(2R)-2-[[(2R)-2-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 175398081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).