(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

C27H27B2FN4O11 — CID 170523720

IUPAC(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
SMILESC[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1cc(F)c2c(c1)B(O)OC2)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H27B2FN4O11/c1-13(32-25(38)14-2-3-15-11-43-28(41)18(15)8-14)24(27(40)31-7-6-23(37)45-34-21(35)4-5-22(34)36)33-26(39)16-9-19-17(20(30)10-16)12-44-29(19)42/h2-3,8-10,13,24,41-42H,4-7,11-12H2,1H3,(H,31,40)(H,32,38)(H,33,39)/t13-,24-/m0/s1
InChIKeyOILRFTXRLTXWCD-RZFZLAGVSA-N
MW624.15 g/mol
LogP-2.71
Rot. Bonds10

About (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

(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 (PubChem CID 170523720) has the molecular formula C27H27B2FN4O11 and a molecular weight of 624.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170523720
Molecular FormulaC27H27B2FN4O11
Molecular Weight624.15 g/mol
Exact Mass624.18
IUPAC Name(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
SMILESC[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1cc(F)c2c(c1)B(O)OC2)C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C27H27B2FN4O11/c1-13(32-25(38)14-2-3-15-11-43-28(41)18(15)8-14)24(27(40)31-7-6-23(37)45-34-21(35)4-5-22(34)36)33-26(39)16-9-19-17(20(30)10-16)12-44-29(19)42/h2-3,8-10,13,24,41-42H,4-7,11-12H2,1H3,(H,31,40)(H,32,38)(H,33,39)/t13-,24-/m0/s1
InChIKeyOILRFTXRLTXWCD-RZFZLAGVSA-N
XLogP-2.71
TPSA209.90 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.15
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
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) 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 with MolForge

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Related Compounds

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]propanoic acid
CID 170523747
(2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate
CID 170523633
(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-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid
CID 174145990
(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 174151818
N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 174145985
(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
(2,5-dioxopyrrolidin-1-yl) (3S,4R)-4-hydroxy-3-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[[1-hydroxy-4-(trifluoromethyl)-3H-2,1-benzoxaborole-6-carbonyl]amino]pyrrolidine-2-carbonyl]amino]pentanoate
CID 170523624
(2,5-dioxopyrrolidin-1-yl) (3S)-4-hydroxy-3-[[(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]butanoate
CID 170523645
(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid
CID 174146001
3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 174145971
(2,5-dioxopyrrolidin-1-yl) (3S)-4-amino-3-[[(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]-4-oxobutanoate
CID 170523654

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)c1ccc2c(c1)B(O)OC2)[C@H](NC(=O)c1cc(F)c2c(c1)B(O)OC2)C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (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?
The InChIKey is OILRFTXRLTXWCD-RZFZLAGVSA-N. The full InChI is InChI=1S/C27H27B2FN4O11/c1-13(32-25(38)14-2-3-15-11-43-28(41)18(15)8-14)24(27(40)31-7-6-23(37)45-34-21(35)4-5-22(34)36)33-26(39)16-9-19-17(20(30)10-16)12-44-29(19)42/h2-3,8-10,13,24,41-42H,4-7,11-12H2,1H3,(H,31,40)(H,32,38)(H,33,39)/t13-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.15 g/mol, XLogP of -2.71, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170523720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).