(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate

C40H44B2N4O11 — CID 172528929

IUPAC(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate
SMILESCC1(C)OB(O)c2cc(C(=O)N[C@H]3C[C@H](C(=O)N[C@H](CCc4ccccc4)CC(=O)ON4C(=O)CCC4=O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21
InChIInChI=1S/C40H44B2N4O11/c1-39(2)28-14-11-24(18-30(28)41(53)56-39)36(50)44-27-20-32(45(22-27)38(52)25-12-15-29-31(19-25)42(54)57-40(29,3)4)37(51)43-26(13-10-23-8-6-5-7-9-23)21-35(49)55-46-33(47)16-17-34(46)48/h5-9,11-12,14-15,18-19,26-27,32,53-54H,10,13,16-17,20-22H2,1-4H3,(H,43,51)(H,44,50)/t26-,27+,32-/m1/s1
InChIKeyVBGFKSLBAILZFL-BZNBAONSSA-N
MW778.43 g/mol
LogP0.72
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate

(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate (PubChem CID 172528929) has the molecular formula C40H44B2N4O11 and a molecular weight of 778.43 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate
PubChem CID172528929
Molecular FormulaC40H44B2N4O11
Molecular Weight778.43 g/mol
Exact Mass778.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate
SMILESCC1(C)OB(O)c2cc(C(=O)N[C@H]3C[C@H](C(=O)N[C@H](CCc4ccccc4)CC(=O)ON4C(=O)CCC4=O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21
InChIInChI=1S/C40H44B2N4O11/c1-39(2)28-14-11-24(18-30(28)41(53)56-39)36(50)44-27-20-32(45(22-27)38(52)25-12-15-29-31(19-25)42(54)57-40(29,3)4)37(51)43-26(13-10-23-8-6-5-7-9-23)21-35(49)55-46-33(47)16-17-34(46)48/h5-9,11-12,14-15,18-19,26-27,32,53-54H,10,13,16-17,20-22H2,1-4H3,(H,43,51)(H,44,50)/t26-,27+,32-/m1/s1
InChIKeyVBGFKSLBAILZFL-BZNBAONSSA-N
XLogP0.72
TPSA201.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.43
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate (CID 172528929) is (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate is CC1(C)OB(O)c2cc(C(=O)N[C@H]3C[C@H](C(=O)N[C@H](CCc4ccccc4)CC(=O)ON4C(=O)CCC4=O)N(C(=O)c4ccc5c(c4)B(O)OC5(C)C)C3)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate?
The InChIKey is VBGFKSLBAILZFL-BZNBAONSSA-N. The full InChI is InChI=1S/C40H44B2N4O11/c1-39(2)28-14-11-24(18-30(28)41(53)56-39)36(50)44-27-20-32(45(22-27)38(52)25-12-15-29-31(19-25)42(54)57-40(29,3)4)37(51)43-26(13-10-23-8-6-5-7-9-23)21-35(49)55-46-33(47)16-17-34(46)48/h5-9,11-12,14-15,18-19,26-27,32,53-54H,10,13,16-17,20-22H2,1-4H3,(H,43,51)(H,44,50)/t26-,27+,32-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate?
(2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 778.43 g/mol, XLogP of 0.72, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3R)-3-[[(2R,4S)-1-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 172528929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).