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

C50H62F2N8O13 — CID 146220276

About (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 146220276) has the molecular formula C50H62F2N8O13 and a molecular weight of 1021.08 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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 146220276
• Molecular Formula: C50H62F2N8O13
• Molecular Weight: 1021.08 g/mol
• Exact Mass: 1020.44
• IUPAC Name: (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: CC(C)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[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/C50H62F2N8O13/c1-28(2)44(57-39(63)26-60-40(64)15-16-41(60)65)48(71)54-29(3)46(69)56-35(47(70)53-20-18-38(62)55-36(49(72)73)14-17-43(67)68)19-21-59(42(66)27-61)45(50(4,5)6)37-22-31(33-23-32(51)12-13-34(33)52)25-58(37)24-30-10-8-7-9-11-30/h7-13,15-16,22-23,25,28-29,35-36,44-45,61H,14,17-21,24,26-27H2,1-6H3,(H,53,70)(H,54,71)(H,55,62)(H,56,69)(H,57,63)(H,67,68)(H,72,73)/t29-,35+,36-,44-,45+/m1/s1
• InChIKey: VXXYAZPVCCGYDC-HSJOQMPJSA-N
• XLogP: 1.78
• TPSA: 302.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.08
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 146220276) is (2R)-2-[3-[[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is CC(C)[C@@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCN(C(=O)CO)[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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is VXXYAZPVCCGYDC-HSJOQMPJSA-N. The full InChI is InChI=1S/C50H62F2N8O13/c1-28(2)44(57-39(63)26-60-40(64)15-16-41(60)65)48(71)54-29(3)46(69)56-35(47(70)53-20-18-38(62)55-36(49(72)73)14-17-43(67)68)19-21-59(42(66)27-61)45(50(4,5)6)37-22-31(33-23-32(51)12-13-34(33)52)25-58(37)24-30-10-8-7-9-11-30/h7-13,15-16,22-23,25,28-29,35-36,44-45,61H,14,17-21,24,26-27H2,1-6H3,(H,53,70)(H,54,71)(H,55,62)(H,56,69)(H,57,63)(H,67,68)(H,72,73)/t29-,35+,36-,44-,45+/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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1021.08 g/mol, XLogP of 1.78, 26 rotatable bonds, 8 hydrogen bond donors, and 12 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]-(2-hydroxyacetyl)amino]-2-[[(2R)-2-[[(2R)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 146220276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).