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

C52H64F2N10O15 — CID 130454185

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

(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (PubChem CID 130454185) has the molecular formula C52H64F2N10O15 and a molecular weight of 1107.13 g/mol. Its IUPAC name is (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• PubChem CID: 130454185
• Molecular Formula: C52H64F2N10O15
• Molecular Weight: 1107.13 g/mol
• Exact Mass: 1106.45
• IUPAC Name: (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid
• SMILES: C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)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/C52H64F2N10O15/c1-28(57-41(68)26-64-42(69)14-15-43(64)70)47(74)58-29(2)48(75)61-37(23-39(55)66)50(77)60-35(49(76)56-19-17-40(67)59-36(51(78)79)13-16-45(72)73)18-20-63(44(71)27-65)46(52(3,4)5)38-21-31(33-22-32(53)11-12-34(33)54)25-62(38)24-30-9-7-6-8-10-30/h6-12,14-15,21-22,25,28-29,35-37,46,65H,13,16-20,23-24,26-27H2,1-5H3,(H2,55,66)(H,56,76)(H,57,68)(H,58,74)(H,59,67)(H,60,77)(H,61,75)(H,72,73)(H,78,79)/t28-,29+,35-,36-,37-,46-/m0/s1
• InChIKey: VUQCTQBWWQZSGC-MJSMVCSRSA-N
• XLogP: -0.50
• TPSA: 375.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.13
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid (CID 130454185) is (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is C[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)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 (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

The InChIKey is VUQCTQBWWQZSGC-MJSMVCSRSA-N. The full InChI is InChI=1S/C52H64F2N10O15/c1-28(57-41(68)26-64-42(69)14-15-43(64)70)47(74)58-29(2)48(75)61-37(23-39(55)66)50(77)60-35(49(76)56-19-17-40(67)59-36(51(78)79)13-16-45(72)73)18-20-63(44(71)27-65)46(52(3,4)5)38-21-31(33-22-32(53)11-12-34(33)54)25-62(38)24-30-9-7-6-8-10-30/h6-12,14-15,21-22,25,28-29,35-37,46,65H,13,16-20,23-24,26-27H2,1-5H3,(H2,55,66)(H,56,76)(H,57,68)(H,58,74)(H,59,67)(H,60,77)(H,61,75)(H,72,73)(H,78,79)/t28-,29+,35-,36-,37-,46-/m0/s1.

What are the key properties of (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid?

(2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 1107.13 g/mol, XLogP of -0.50, 29 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 130454185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).