(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide

C23H31N3O4S2 — CID 57248070

IUPAC(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18-,19-/m1/s1
InChIKeyXFILPEOLDIKJHX-GUDVDZBRSA-N
MW477.65 g/mol
LogP3.10
Rot. Bonds12

About (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide

(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide (PubChem CID 57248070) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
PubChem CID57248070
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO
InChIInChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18-,19-/m1/s1
InChIKeyXFILPEOLDIKJHX-GUDVDZBRSA-N
XLogP3.10
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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GI 129471
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Batimastat (BB-94)
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(2S)-N-benzyl-N'-hydroxy-2-(thiophene-2-carbonylamino)octanediamide
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide?
The IUPAC name of (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide (CID 57248070) is (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide.
What is the SMILES notation for (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide?
The canonical SMILES for (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide is CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](CSc1cccs1)C(=O)NO.
What is the InChIKey of (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide?
The InChIKey is XFILPEOLDIKJHX-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18-,19-/m1/s1.
What are the key properties of (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide?
(2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide has a molecular weight of 477.65 g/mol, XLogP of 3.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-hydroxy-N'-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpropyl)-2-(thiophen-2-ylsulfanylmethyl)butanediamide is sourced from PubChem (CID 57248070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).