(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

C36H34B2N4O11 — CID 170597670

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESNC(=O)c1cc2c(c(-c3cc4c(cc3C(=O)N3CCC[C@H]3C(=O)N3Cc5ccccc5CC3CC(=O)ON3C(=O)CCC3=O)B(O)OC4)c1)COB2O
InChIInChI=1S/C36H34B2N4O11/c39-34(46)21-11-25(27-18-52-38(50)29(27)13-21)24-12-22-17-51-37(49)28(22)15-26(24)35(47)40-9-3-6-30(40)36(48)41-16-20-5-2-1-4-19(20)10-23(41)14-33(45)53-42-31(43)7-8-32(42)44/h1-2,4-5,11-13,15,23,30,49-50H,3,6-10,14,16-18H2,(H2,39,46)/t23?,30-/m0/s1
InChIKeyMXDXZQDBNVEROR-POYPGSECSA-N
MW720.31 g/mol
LogP-0.56
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (PubChem CID 170597670) has the molecular formula C36H34B2N4O11 and a molecular weight of 720.31 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
PubChem CID170597670
Molecular FormulaC36H34B2N4O11
Molecular Weight720.31 g/mol
Exact Mass720.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
SMILESNC(=O)c1cc2c(c(-c3cc4c(cc3C(=O)N3CCC[C@H]3C(=O)N3Cc5ccccc5CC3CC(=O)ON3C(=O)CCC3=O)B(O)OC4)c1)COB2O
InChIInChI=1S/C36H34B2N4O11/c39-34(46)21-11-25(27-18-52-38(50)29(27)13-21)24-12-22-17-51-37(49)28(22)15-26(24)35(47)40-9-3-6-30(40)36(48)41-16-20-5-2-1-4-19(20)10-23(41)14-33(45)53-42-31(43)7-8-32(42)44/h1-2,4-5,11-13,15,23,30,49-50H,3,6-10,14,16-18H2,(H2,39,46)/t23?,30-/m0/s1
InChIKeyMXDXZQDBNVEROR-POYPGSECSA-N
XLogP-0.56
TPSA206.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
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) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[(3R)-2-[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 170523668
3-[[1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidine-2-carbonyl]amino]propanoic acid;1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 170597471
3-[1-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)pyrrolidin-2-yl]propanoic acid;4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide;formamide
CID 170597674
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]methanone
CID 155965108
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
(2,5-dioxopyrrolidin-1-yl) 3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoate
CID 170523720
(3R)-2-[(2S)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057206
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104855601

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate (CID 170597670) is (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is NC(=O)c1cc2c(c(-c3cc4c(cc3C(=O)N3CCC[C@H]3C(=O)N3Cc5ccccc5CC3CC(=O)ON3C(=O)CCC3=O)B(O)OC4)c1)COB2O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
The InChIKey is MXDXZQDBNVEROR-POYPGSECSA-N. The full InChI is InChI=1S/C36H34B2N4O11/c39-34(46)21-11-25(27-18-52-38(50)29(27)13-21)24-12-22-17-51-37(49)28(22)15-26(24)35(47)40-9-3-6-30(40)36(48)41-16-20-5-2-1-4-19(20)10-23(41)14-33(45)53-42-31(43)7-8-32(42)44/h1-2,4-5,11-13,15,23,30,49-50H,3,6-10,14,16-18H2,(H2,39,46)/t23?,30-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate has a molecular weight of 720.31 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-[(2S)-1-[5-(6-carbamoyl-1-hydroxy-3H-2,1-benzoxaborol-4-yl)-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate is sourced from PubChem (CID 170597670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).