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

C31H32B2N4O11 — CID 170523712

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NC2CCCC2C(=O)ON2C(=O)CCC2=O)N(C(=O)c2ccc3c(c2)B(O)OC3)C1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C31H32B2N4O11/c38-26-8-9-27(39)37(26)48-31(43)21-2-1-3-24(21)35-29(41)25-12-20(34-28(40)16-4-6-18-14-46-32(44)22(18)10-16)13-36(25)30(42)17-5-7-19-15-47-33(45)23(19)11-17/h4-7,10-11,20-21,24-25,44-45H,1-3,8-9,12-15H2,(H,34,40)(H,35,41)/t20-,21?,24?,25+/m1/s1
InChIKeyZUCLBPBDXBUIPV-MMQDLKIISA-N
MW658.24 g/mol
LogP-1.97
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 170523712) has the molecular formula C31H32B2N4O11 and a molecular weight of 658.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate
PubChem CID170523712
Molecular FormulaC31H32B2N4O11
Molecular Weight658.24 g/mol
Exact Mass658.23
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate
SMILESO=C(N[C@@H]1C[C@@H](C(=O)NC2CCCC2C(=O)ON2C(=O)CCC2=O)N(C(=O)c2ccc3c(c2)B(O)OC3)C1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C31H32B2N4O11/c38-26-8-9-27(39)37(26)48-31(43)21-2-1-3-24(21)35-29(41)25-12-20(34-28(40)16-4-6-18-14-46-32(44)22(18)10-16)13-36(25)30(42)17-5-7-19-15-47-33(45)23(19)11-17/h4-7,10-11,20-21,24-25,44-45H,1-3,8-9,12-15H2,(H,34,40)(H,35,41)/t20-,21?,24?,25+/m1/s1
InChIKeyZUCLBPBDXBUIPV-MMQDLKIISA-N
XLogP-1.97
TPSA201.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.24
LogP ≤ 5-1.97
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate (CID 170523712) is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate is O=C(N[C@@H]1C[C@@H](C(=O)NC2CCCC2C(=O)ON2C(=O)CCC2=O)N(C(=O)c2ccc3c(c2)B(O)OC3)C1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is ZUCLBPBDXBUIPV-MMQDLKIISA-N. The full InChI is InChI=1S/C31H32B2N4O11/c38-26-8-9-27(39)37(26)48-31(43)21-2-1-3-24(21)35-29(41)25-12-20(34-28(40)16-4-6-18-14-46-32(44)22(18)10-16)13-36(25)30(42)17-5-7-19-15-47-33(45)23(19)11-17/h4-7,10-11,20-21,24-25,44-45H,1-3,8-9,12-15H2,(H,34,40)(H,35,41)/t20-,21?,24?,25+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 658.24 g/mol, XLogP of -1.97, 7 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) 2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 170523712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).