(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

C32H27N3O12 — CID 126389609

IUPAC(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C32H27N3O12/c1-43-22-8-3-6-19(16-22)31(41)46-25(26(30(39)40)47-32(42)20-7-4-9-23(17-20)44-2)29(38)35-34-27(36)18-11-13-21(14-12-18)33-28(37)24-10-5-15-45-24/h3-17,25-26H,1-2H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t25-,26-/m0/s1
InChIKeyGTNGUZNUHNFOAZ-UIOOFZCWSA-N
MW645.58 g/mol
LogP2.85
Rot. Bonds12

About (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid

(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126389609) has the molecular formula C32H27N3O12 and a molecular weight of 645.58 g/mol. Its IUPAC name is (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
PubChem CID126389609
Molecular FormulaC32H27N3O12
Molecular Weight645.58 g/mol
Exact Mass645.16
IUPAC Name(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1
InChIInChI=1S/C32H27N3O12/c1-43-22-8-3-6-19(16-22)31(41)46-25(26(30(39)40)47-32(42)20-7-4-9-23(17-20)44-2)29(38)35-34-27(36)18-11-13-21(14-12-18)33-28(37)24-10-5-15-45-24/h3-17,25-26H,1-2H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t25-,26-/m0/s1
InChIKeyGTNGUZNUHNFOAZ-UIOOFZCWSA-N
XLogP2.85
TPSA208.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-[2-[4-(2-methylpropanoylamino)benzoyl]hydrazinyl]-4-oxobutanoic acid
CID 126382970
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384927
(2R,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126384929
N-[4-[(3-methoxybenzoyl)amino]phenyl]furan-2-carboxamide
CID 780805
(2R,3R)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126386353
(2R,3S)-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126386315
(2S,3R)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383571
(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126383573
(2S,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 126374896
(2R,3R)-4-[2-[4-[(4-chlorobenzoyl)amino]benzoyl]hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126380917
(2S,3S)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[2-(furan-2-carbonyl)hydrazinyl]-4-oxobutanoic acid
CID 126387378
(2R,3R)-4-(4-ethoxyanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126380567

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid (CID 126389609) is (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1.
What is the InChIKey of (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
The InChIKey is GTNGUZNUHNFOAZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H27N3O12/c1-43-22-8-3-6-19(16-22)31(41)46-25(26(30(39)40)47-32(42)20-7-4-9-23(17-20)44-2)29(38)35-34-27(36)18-11-13-21(14-12-18)33-28(37)24-10-5-15-45-24/h3-17,25-26H,1-2H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)/t25-,26-/m0/s1.
What are the key properties of (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid?
(2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 645.58 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[2-[4-(furan-2-carbonylamino)benzoyl]hydrazinyl]-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126389609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).