(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C23H31N3O4 — CID 59117554

IUPAC(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H31N3O4/c1-5-9-16(23(29)26-30)17(12-14(3)4)22(28)25-19(6-2)21(27)18-13-24-20-11-8-7-10-15(18)20/h5,7-8,10-11,13-14,16-17,19,24,30H,1,6,9,12H2,2-4H3,(H,25,28)(H,26,29)/t16?,17-,19+/m1/s1
InChIKeyVFMLNQYQCGGWRR-QIONWKSUSA-N
MW413.52 g/mol
LogP3.61
Rot. Bonds11

About (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 59117554) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID59117554
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C23H31N3O4/c1-5-9-16(23(29)26-30)17(12-14(3)4)22(28)25-19(6-2)21(27)18-13-24-20-11-8-7-10-15(18)20/h5,7-8,10-11,13-14,16-17,19,24,30H,1,6,9,12H2,2-4H3,(H,25,28)(H,26,29)/t16?,17-,19+/m1/s1
InChIKeyVFMLNQYQCGGWRR-QIONWKSUSA-N
XLogP3.61
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide with MolForge

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Related Compounds

1-(1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 82284949
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
N-[(2R)-butan-2-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117283
N-prop-2-enyl-1H-indole-3-carboxamide
CID 43399249
N-(2-methylbutyl)-1H-indole-3-carboxamide
CID 62694409
1-(6-bromo-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 162765726
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
3-(1H-indol-3-yl)-N-[(2S)-pent-4-en-2-yl]propanamide
CID 97086843
N-(1-hydroxy-4-methylpentan-2-yl)-4-oxo-1H-quinoline-3-carboxamide
CID 61246049
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 59117554) is (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CCC(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is VFMLNQYQCGGWRR-QIONWKSUSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-9-16(23(29)26-30)17(12-14(3)4)22(28)25-19(6-2)21(27)18-13-24-20-11-8-7-10-15(18)20/h5,7-8,10-11,13-14,16-17,19,24,30H,1,6,9,12H2,2-4H3,(H,25,28)(H,26,29)/t16?,17-,19+/m1/s1.
What are the key properties of (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 413.52 g/mol, XLogP of 3.61, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-N'-[(2S)-1-(1H-indol-3-yl)-1-oxobutan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 59117554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).