(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

C22H33N3O4 — CID 10250594

IUPAC(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIInChI=1S/C22H33N3O4/c1-6-12-22(4,21(28)25-29)17(13-15(2)3)19(26)24-18(20(27)23-5)14-16-10-8-7-9-11-16/h6-11,15,17-18,29H,1,12-14H2,2-5H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyMVNUXJNXEWKALY-SPEDKVCISA-N
MW403.52 g/mol
LogP2.21
Rot. Bonds11

About (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide

(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (PubChem CID 10250594) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
PubChem CID10250594
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
SMILESC=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIInChI=1S/C22H33N3O4/c1-6-12-22(4,21(28)25-29)17(13-15(2)3)19(26)24-18(20(27)23-5)14-16-10-8-7-9-11-16/h6-11,15,17-18,29H,1,12-14H2,2-5H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-,22-/m0/s1
InChIKeyMVNUXJNXEWKALY-SPEDKVCISA-N
XLogP2.21
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The IUPAC name of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide (CID 10250594) is (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The canonical SMILES for (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC.
What is the InChIKey of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
The InChIKey is MVNUXJNXEWKALY-SPEDKVCISA-N. The full InChI is InChI=1S/C22H33N3O4/c1-6-12-22(4,21(28)25-29)17(13-15(2)3)19(26)24-18(20(27)23-5)14-16-10-8-7-9-11-16/h6-11,15,17-18,29H,1,12-14H2,2-5H3,(H,23,27)(H,24,26)(H,25,28)/t17-,18-,22-/m0/s1.
What are the key properties of (2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide?
(2S,3R)-N-hydroxy-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide has a molecular weight of 403.52 g/mol, XLogP of 2.21, 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-2-methyl-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide is sourced from PubChem (CID 10250594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).