(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C47H59F2N9O12 — CID 174188087

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(CC(=O)NC(CC(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O)C(N)=O
InChIInChI=1S/C47H59F2N9O12/c1-27(53-36(60)12-8-13-42(66)70-58-39(63)16-17-40(58)64)46(69)55-34(45(51)68)23-38(62)54-33(44(50)67)22-37(61)52-18-9-19-57(41(65)26-59)43(47(2,3)4)35-20-29(31-21-30(48)14-15-32(31)49)25-56(35)24-28-10-6-5-7-11-28/h5-7,10-11,14-15,20-21,25,27,33-34,43,59H,8-9,12-13,16-19,22-24,26H2,1-4H3,(H2,50,67)(H2,51,68)(H,52,61)(H,53,60)(H,54,62)(H,55,69)
InChIKeyKCSAANIUTVKLEU-UHFFFAOYSA-N
MW980.04 g/mol
LogP0.90
Rot. Bonds25

About (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 174188087) has the molecular formula C47H59F2N9O12 and a molecular weight of 980.04 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID174188087
Molecular FormulaC47H59F2N9O12
Molecular Weight980.04 g/mol
Exact Mass979.43
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(CC(=O)NC(CC(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O)C(N)=O
InChIInChI=1S/C47H59F2N9O12/c1-27(53-36(60)12-8-13-42(66)70-58-39(63)16-17-40(58)64)46(69)55-34(45(51)68)23-38(62)54-33(44(50)67)22-37(61)52-18-9-19-57(41(65)26-59)43(47(2,3)4)35-20-29(31-21-30(48)14-15-32(31)49)25-56(35)24-28-10-6-5-7-11-28/h5-7,10-11,14-15,20-21,25,27,33-34,43,59H,8-9,12-13,16-19,22-24,26H2,1-4H3,(H2,50,67)(H2,51,68)(H,52,61)(H,53,60)(H,54,62)(H,55,69)
InChIKeyKCSAANIUTVKLEU-UHFFFAOYSA-N
XLogP0.90
TPSA311.73 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.04
LogP ≤ 50.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 174188087) is (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is CC(NC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)NC(CC(=O)NC(CC(=O)NCCCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(N)=O)C(N)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is KCSAANIUTVKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F2N9O12/c1-27(53-36(60)12-8-13-42(66)70-58-39(63)16-17-40(58)64)46(69)55-34(45(51)68)23-38(62)54-33(44(50)67)22-37(61)52-18-9-19-57(41(65)26-59)43(47(2,3)4)35-20-29(31-21-30(48)14-15-32(31)49)25-56(35)24-28-10-6-5-7-11-28/h5-7,10-11,14-15,20-21,25,27,33-34,43,59H,8-9,12-13,16-19,22-24,26H2,1-4H3,(H2,50,67)(H2,51,68)(H,52,61)(H,53,60)(H,54,62)(H,55,69).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 980.04 g/mol, XLogP of 0.90, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[[1-[[1-amino-4-[[1-amino-4-[3-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 174188087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).