(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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

C58H78F2N10O15 — CID 157348359

About (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 157348359) has the molecular formula C58H78F2N10O15 and a molecular weight of 1193.31 g/mol. Its IUPAC name is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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: 157348359
• Molecular Formula: C58H78F2N10O15
• Molecular Weight: 1193.31 g/mol
• Exact Mass: 1192.56
• IUPAC Name: (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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: CC1CC(=O)N(CCCCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C1=O
• InChI: InChI=1S/C58H78F2N10O15/c1-33-26-48(75)70(55(33)82)24-13-9-12-16-46(73)63-34(2)56(83)67(7)35(3)52(79)66-43(29-45(61)72)54(81)65-41(53(80)62-23-21-47(74)64-42(57(84)85)19-20-50(77)78)22-25-69(49(76)32-71)51(58(4,5)6)44-27-37(39-28-38(59)17-18-40(39)60)31-68(44)30-36-14-10-8-11-15-36/h8,10-11,14-15,17-18,27-28,31,33-35,41-43,51,71H,9,12-13,16,19-26,29-30,32H2,1-7H3,(H2,61,72)(H,62,80)(H,63,73)(H,64,74)(H,65,81)(H,66,79)(H,77,78)(H,84,85)/t33?,34-,35-,41-,42+,43-,51-/m0/s1
• InChIKey: BRJGZMKYMFMXTH-OCBMGCKTSA-N
• XLogP: 1.87
• TPSA: 366.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.31
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 157348359) is (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 CC1CC(=O)N(CCCCCC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C1=O.

What is the InChIKey of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 BRJGZMKYMFMXTH-OCBMGCKTSA-N. The full InChI is InChI=1S/C58H78F2N10O15/c1-33-26-48(75)70(55(33)82)24-13-9-12-16-46(73)63-34(2)56(83)67(7)35(3)52(79)66-43(29-45(61)72)54(81)65-41(53(80)62-23-21-47(74)64-42(57(84)85)19-20-50(77)78)22-25-69(49(76)32-71)51(58(4,5)6)44-27-37(39-28-38(59)17-18-40(39)60)31-68(44)30-36-14-10-8-11-15-36/h8,10-11,14-15,17-18,27-28,31,33-35,41-43,51,71H,9,12-13,16,19-26,29-30,32H2,1-7H3,(H2,61,72)(H,62,80)(H,63,73)(H,64,74)(H,65,81)(H,66,79)(H,77,78)(H,84,85)/t33?,34-,35-,41-,42+,43-,51-/m0/s1.

What are the key properties of (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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?

(2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 1193.31 g/mol, XLogP of 1.87, 33 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[methyl-[(2S)-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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 157348359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).